ethyl 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]acetate

C29H34N6O7S2 — CID 22710747

IUPACethyl 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]acetate
SMILESCCOC(=O)CC1CN(S(=O)(=O)c2ccc3cc(/C(N)=N\C(=O)OC)ccc3c2)CCN1C(=O)c1nc2c(s1)CNC(C)C2
InChIInChI=1S/C29H34N6O7S2/c1-4-42-25(36)14-21-16-34(9-10-35(21)28(37)27-32-23-11-17(2)31-15-24(23)43-27)44(39,40)22-8-7-18-12-20(6-5-19(18)13-22)26(30)33-29(38)41-3/h5-8,12-13,17,21,31H,4,9-11,14-16H2,1-3H3,(H2,30,33,38)
InChIKeyKVBGVDVWPQFDTL-UHFFFAOYSA-N
MW642.76 g/mol
LogP2.27
Rot. Bonds7

About ethyl 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]acetate

ethyl 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]acetate (PubChem CID 22710747) has the molecular formula C29H34N6O7S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is ethyl 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]acetate.

Molecular Properties

Compound Nameethyl 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]acetate
PubChem CID22710747
Molecular FormulaC29H34N6O7S2
Molecular Weight642.76 g/mol
Exact Mass642.19
IUPAC Nameethyl 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]acetate
SMILESCCOC(=O)CC1CN(S(=O)(=O)c2ccc3cc(/C(N)=N\C(=O)OC)ccc3c2)CCN1C(=O)c1nc2c(s1)CNC(C)C2
InChIInChI=1S/C29H34N6O7S2/c1-4-42-25(36)14-21-16-34(9-10-35(21)28(37)27-32-23-11-17(2)31-15-24(23)43-27)44(39,40)22-8-7-18-12-20(6-5-19(18)13-22)26(30)33-29(38)41-3/h5-8,12-13,17,21,31H,4,9-11,14-16H2,1-3H3,(H2,30,33,38)
InChIKeyKVBGVDVWPQFDTL-UHFFFAOYSA-N
XLogP2.27
TPSA173.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.76
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 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]acetate with MolForge

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Related Compounds

ethyl 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]acetate
CID 22710982
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
methyl (NE)-N-[amino-[2-[3-[2-(methylamino)-2-oxoethyl]-4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indol-6-yl]methylidene]carbamate
CID 22711469
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-(6-carbamimidoylnaphthalen-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 22710863
4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 22709769
4-(6-chloronaphthalen-2-yl)sulfonyl-N-(2-methoxyethyl)-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide;hydrochloride
CID 22710501
5-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]-3H-1,3,4-oxadiazol-2-one
CID 22711443
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
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]acetamide;hydrochloride
CID 22711195
2-[4-(5-ethynylisoindol-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
CID 22710150

Frequently Asked Questions

What is the IUPAC name of ethyl 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]acetate?
The IUPAC name of ethyl 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]acetate (CID 22710747) is ethyl 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]acetate.
What is the SMILES notation for ethyl 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]acetate?
The canonical SMILES for ethyl 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]acetate is CCOC(=O)CC1CN(S(=O)(=O)c2ccc3cc(/C(N)=N\C(=O)OC)ccc3c2)CCN1C(=O)c1nc2c(s1)CNC(C)C2.
What is the InChIKey of ethyl 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]acetate?
The InChIKey is KVBGVDVWPQFDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O7S2/c1-4-42-25(36)14-21-16-34(9-10-35(21)28(37)27-32-23-11-17(2)31-15-24(23)43-27)44(39,40)22-8-7-18-12-20(6-5-19(18)13-22)26(30)33-29(38)41-3/h5-8,12-13,17,21,31H,4,9-11,14-16H2,1-3H3,(H2,30,33,38).
What are the key properties of ethyl 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]acetate?
ethyl 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]acetate has a molecular weight of 642.76 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]acetate is sourced from PubChem (CID 22710747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).