(4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide

C15H23N3O2S — CID 97226243

IUPAC(4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCNC(=O)[C@@H]1CSCN1C(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C15H23N3O2S/c1-4-5-6-16-14(19)12-8-21-9-18(12)15(20)13-10(2)7-11(3)17-13/h7,12,17H,4-6,8-9H2,1-3H3,(H,16,19)/t12-/m0/s1
InChIKeyMMVSGGKTUJRAOA-LBPRGKRZSA-N
MW309.44 g/mol
LogP2.06
Rot. Bonds5

About (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide

(4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 97226243) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide
PubChem CID97226243
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCNC(=O)[C@@H]1CSCN1C(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C15H23N3O2S/c1-4-5-6-16-14(19)12-8-21-9-18(12)15(20)13-10(2)7-11(3)17-13/h7,12,17H,4-6,8-9H2,1-3H3,(H,16,19)/t12-/m0/s1
InChIKeyMMVSGGKTUJRAOA-LBPRGKRZSA-N
XLogP2.06
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide (CID 97226243) is (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide is CCCCNC(=O)[C@@H]1CSCN1C(=O)c1[nH]c(C)cc1C.
What is the InChIKey of (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is MMVSGGKTUJRAOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-5-6-16-14(19)12-8-21-9-18(12)15(20)13-10(2)7-11(3)17-13/h7,12,17H,4-6,8-9H2,1-3H3,(H,16,19)/t12-/m0/s1.
What are the key properties of (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
(4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-butyl-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 97226243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).