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

C21H21ClN4O5S3 — CID 139897057

IUPAC4-[(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
SMILESCNC(=O)C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1nc2c(s1)COCC2
InChIInChI=1S/C21H21ClN4O5S3/c1-23-19(27)15-10-25(34(29,30)18-8-12-2-3-13(22)9-16(12)32-18)5-6-26(15)21(28)20-24-14-4-7-31-11-17(14)33-20/h2-3,8-9,15H,4-7,10-11H2,1H3,(H,23,27)
InChIKeyJFEKZGUVDUENPW-UHFFFAOYSA-N
MW541.08 g/mol
LogP2.35
Rot. Bonds4

About 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

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 (PubChem CID 139897057) has the molecular formula C21H21ClN4O5S3 and a molecular weight of 541.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID139897057
Molecular FormulaC21H21ClN4O5S3
Molecular Weight541.08 g/mol
Exact Mass540.04
IUPAC Name4-[(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
SMILESCNC(=O)C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1nc2c(s1)COCC2
InChIInChI=1S/C21H21ClN4O5S3/c1-23-19(27)15-10-25(34(29,30)18-8-12-2-3-13(22)9-16(12)32-18)5-6-26(15)21(28)20-24-14-4-7-31-11-17(14)33-20/h2-3,8-9,15H,4-7,10-11H2,1H3,(H,23,27)
InChIKeyJFEKZGUVDUENPW-UHFFFAOYSA-N
XLogP2.35
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.08
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 139897224
N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
CID 139897879
N-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]cyclopropanecarboxamide
CID 22710411
tert-butyl N-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethylsulfonyl]carbamate
CID 139897866
3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 22711377
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)ethyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 91469079
tert-butyl N-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethylsulfonyl]carbamate
CID 22709796
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)methanone
CID 139897419
tert-butyl 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-6-carboxylate
CID 22711303
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1nc2c(s1)COCC2.
What is the InChIKey of 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?
The InChIKey is JFEKZGUVDUENPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S3/c1-23-19(27)15-10-25(34(29,30)18-8-12-2-3-13(22)9-16(12)32-18)5-6-26(15)21(28)20-24-14-4-7-31-11-17(14)33-20/h2-3,8-9,15H,4-7,10-11H2,1H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 541.08 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139897057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).