2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide

C25H30N12O5S2 — CID 22711083

IUPAC2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(/C(N)=N/O)cc5[nH]4)CC3CC(=O)NCc3nn[nH]n3)sc2CN1
InChIInChI=1S/C25H30N12O5S2/c1-13-6-18-19(10-27-13)43-24(30-18)25(39)37-5-4-36(12-16(37)9-21(38)28-11-20-31-34-35-32-20)44(41,42)22-8-14-2-3-15(23(26)33-40)7-17(14)29-22/h2-3,7-8,13,16,27,29,40H,4-6,9-12H2,1H3,(H2,26,33)(H,28,38)(H,31,32,34,35)
InChIKeyMLZXQIHNVUTFMI-UHFFFAOYSA-N
MW642.73 g/mol
LogP-0.51
Rot. Bonds8

About 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide

2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide (PubChem CID 22711083) has the molecular formula C25H30N12O5S2 and a molecular weight of 642.73 g/mol. Its IUPAC name is 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
PubChem CID22711083
Molecular FormulaC25H30N12O5S2
Molecular Weight642.73 g/mol
Exact Mass642.19
IUPAC Name2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
SMILESCC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(/C(N)=N/O)cc5[nH]4)CC3CC(=O)NCc3nn[nH]n3)sc2CN1
InChIInChI=1S/C25H30N12O5S2/c1-13-6-18-19(10-27-13)43-24(30-18)25(39)37-5-4-36(12-16(37)9-21(38)28-11-20-31-34-35-32-20)44(41,42)22-8-14-2-3-15(23(26)33-40)7-17(14)29-22/h2-3,7-8,13,16,27,29,40H,4-6,9-12H2,1H3,(H2,26,33)(H,28,38)(H,31,32,34,35)
InChIKeyMLZXQIHNVUTFMI-UHFFFAOYSA-N
XLogP-0.51
TPSA240.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide with MolForge

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Related Compounds

4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide
CID 22710182
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 22709941
2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 22710606
2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid
CID 139897084
2-[4-[(5-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-methylacetamide
CID 22711365
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
CID 22710138
2-[4-[(6-carbamimidoyl-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-methylacetamide
CID 139897609
2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid
CID 22711160
2-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-[2-(2H-tetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1H-indole-6-carboximidamide
CID 139897613
2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide
CID 22711212
4-[6-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 22711384
[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methanesulfonamide
CID 22710798

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide?
The IUPAC name of 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide (CID 22711083) is 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(/C(N)=N/O)cc5[nH]4)CC3CC(=O)NCc3nn[nH]n3)sc2CN1.
What is the InChIKey of 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide?
The InChIKey is MLZXQIHNVUTFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N12O5S2/c1-13-6-18-19(10-27-13)43-24(30-18)25(39)37-5-4-36(12-16(37)9-21(38)28-11-20-31-34-35-32-20)44(41,42)22-8-14-2-3-15(23(26)33-40)7-17(14)29-22/h2-3,7-8,13,16,27,29,40H,4-6,9-12H2,1H3,(H2,26,33)(H,28,38)(H,31,32,34,35).
What are the key properties of 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide?
2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide has a molecular weight of 642.73 g/mol, XLogP of -0.51, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide is sourced from PubChem (CID 22711083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).