(4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide

C21H31N3O2S — CID 97315657

IUPAC(4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CSCN1C(=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H31N3O2S/c1-16(2)9-10-22-20(25)19-14-27-15-24(19)21(26)18-7-5-17(6-8-18)13-23-11-3-4-12-23/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeyBCHKSCLZJLZPLQ-LJQANCHMSA-N
MW389.57 g/mol
LogP2.96
Rot. Bonds7

About (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 97315657) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID97315657
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CSCN1C(=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H31N3O2S/c1-16(2)9-10-22-20(25)19-14-27-15-24(19)21(26)18-7-5-17(6-8-18)13-23-11-3-4-12-23/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeyBCHKSCLZJLZPLQ-LJQANCHMSA-N
XLogP2.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide (CID 97315657) is (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide is CC(C)CCNC(=O)[C@H]1CSCN1C(=O)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is BCHKSCLZJLZPLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-16(2)9-10-22-20(25)19-14-27-15-24(19)21(26)18-7-5-17(6-8-18)13-23-11-3-4-12-23/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,22,25)/t19-/m1/s1.
What are the key properties of (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 389.57 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-methylbutyl)-3-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 97315657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).