N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C27H28N4O4S2 — CID 16828075

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C27H28N4O4S2/c1-18-8-13-24-25(19(18)2)29-27(36-24)30(17-20-6-4-14-28-16-20)26(32)23-7-5-15-31(23)37(33,34)22-11-9-21(35-3)10-12-22/h4,6,8-14,16,23H,5,7,15,17H2,1-3H3
InChIKeyTVASGFNROQYFRH-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.70
Rot. Bonds7

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16828075) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID16828075
Molecular FormulaC27H28N4O4S2
Molecular Weight536.68 g/mol
Exact Mass536.16
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C27H28N4O4S2/c1-18-8-13-24-25(19(18)2)29-27(36-24)30(17-20-6-4-14-28-16-20)26(32)23-7-5-15-31(23)37(33,34)22-11-9-21(35-3)10-12-22/h4,6,8-14,16,23H,5,7,15,17H2,1-3H3
InChIKeyTVASGFNROQYFRH-UHFFFAOYSA-N
XLogP4.70
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827999
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827902
(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376331
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828004
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43966915
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16925014
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827935
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827933
N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16831077
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826543
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826563
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16831515

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 16828075) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)cc1.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is TVASGFNROQYFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-18-8-13-24-25(19(18)2)29-27(36-24)30(17-20-6-4-14-28-16-20)26(32)23-7-5-15-31(23)37(33,34)22-11-9-21(35-3)10-12-22/h4,6,8-14,16,23H,5,7,15,17H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16828075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).