(2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

C25H30N4OS2 — CID 42248100

IUPAC(2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3C3CCCCCC3)ccc2s1
InChIInChI=1S/C25H30N4OS2/c1-17-27-21-14-18(11-12-23(21)31-17)28-25(30)22-15-20(32-24-10-6-7-13-26-24)16-29(22)19-8-4-2-3-5-9-19/h6-7,10-14,19-20,22H,2-5,8-9,15-16H2,1H3,(H,28,30)/t20-,22+/m1/s1
InChIKeyVSVWNPZOHFGSRV-IRLDBZIGSA-N
MW466.68 g/mol
LogP5.90
Rot. Bonds5

About (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 42248100) has the molecular formula C25H30N4OS2 and a molecular weight of 466.68 g/mol. Its IUPAC name is (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID42248100
Molecular FormulaC25H30N4OS2
Molecular Weight466.68 g/mol
Exact Mass466.19
IUPAC Name(2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3C3CCCCCC3)ccc2s1
InChIInChI=1S/C25H30N4OS2/c1-17-27-21-14-18(11-12-23(21)31-17)28-25(30)22-15-20(32-24-10-6-7-13-26-24)16-29(22)19-8-4-2-3-5-9-19/h6-7,10-14,19-20,22H,2-5,8-9,15-16H2,1H3,(H,28,30)/t20-,22+/m1/s1
InChIKeyVSVWNPZOHFGSRV-IRLDBZIGSA-N
XLogP5.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 42248100) is (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3C3CCCCCC3)ccc2s1.
What is the InChIKey of (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is VSVWNPZOHFGSRV-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H30N4OS2/c1-17-27-21-14-18(11-12-23(21)31-17)28-25(30)22-15-20(32-24-10-6-7-13-26-24)16-29(22)19-8-4-2-3-5-9-19/h6-7,10-14,19-20,22H,2-5,8-9,15-16H2,1H3,(H,28,30)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 466.68 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42248100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).