4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide

C21H23ClN6O4S2 — CID 22709836

IUPAC4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
SMILESCNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CNCC2
InChIInChI=1S/C21H23ClN6O4S2/c1-23-19(29)16-11-27(34(31,32)18-9-12-8-13(22)2-3-14(12)25-18)6-7-28(16)21(30)20-26-15-4-5-24-10-17(15)33-20/h2-3,8-9,16,24-25H,4-7,10-11H2,1H3,(H,23,29)
InChIKeyHWBMCBHWYCAJKR-UHFFFAOYSA-N
MW523.04 g/mol
LogP1.18
Rot. Bonds4

About 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide

4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide (PubChem CID 22709836) has the molecular formula C21H23ClN6O4S2 and a molecular weight of 523.04 g/mol. Its IUPAC name is 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
PubChem CID22709836
Molecular FormulaC21H23ClN6O4S2
Molecular Weight523.04 g/mol
Exact Mass522.09
IUPAC Name4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
SMILESCNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CNCC2
InChIInChI=1S/C21H23ClN6O4S2/c1-23-19(29)16-11-27(34(31,32)18-9-12-8-13(22)2-3-14(12)25-18)6-7-28(16)21(30)20-26-15-4-5-24-10-17(15)33-20/h2-3,8-9,16,24-25H,4-7,10-11H2,1H3,(H,23,29)
InChIKeyHWBMCBHWYCAJKR-UHFFFAOYSA-N
XLogP1.18
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide with MolForge

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Related Compounds

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-6-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 139898121
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 139897988
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide
CID 22710629
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methylsulfonyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 22709680
ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate
CID 139897240
4-(6-chloronaphthalen-2-yl)sulfonyl-N-methyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide
CID 10256934
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
1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]pyrrolidine-2,5-dione
CID 139898071
1-(4,4a,5,6-tetrahydro-3H-[1,3]oxazolo[5,4-c]pyridazine-2-carbonyl)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methylpiperazine-2-carboxamide
CID 90755835
2-[4-[(5-chloro-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,N-dimethylacetamide;hydrochloride
CID 139897658
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 139897057
tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 22711518

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide?
The IUPAC name of 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide (CID 22709836) is 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide is CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CNCC2.
What is the InChIKey of 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide?
The InChIKey is HWBMCBHWYCAJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4S2/c1-23-19(29)16-11-27(34(31,32)18-9-12-8-13(22)2-3-14(12)25-18)6-7-28(16)21(30)20-26-15-4-5-24-10-17(15)33-20/h2-3,8-9,16,24-25H,4-7,10-11H2,1H3,(H,23,29).
What are the key properties of 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide?
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide has a molecular weight of 523.04 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 22709836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).