(2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C15H19N3O3S — CID 72886864

IUPAC(2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCSc1nc2ccc(NC(=O)N3CCC[C@@H]3CO)cc2o1
InChIInChI=1S/C15H19N3O3S/c1-2-22-15-17-12-6-5-10(8-13(12)21-15)16-14(20)18-7-3-4-11(18)9-19/h5-6,8,11,19H,2-4,7,9H2,1H3,(H,16,20)/t11-/m1/s1
InChIKeyPBJJVNHEPVWRLC-LLVKDONJSA-N
MW321.40 g/mol
LogP2.93
Rot. Bonds4

About (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 72886864) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID72886864
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCSc1nc2ccc(NC(=O)N3CCC[C@@H]3CO)cc2o1
InChIInChI=1S/C15H19N3O3S/c1-2-22-15-17-12-6-5-10(8-13(12)21-15)16-14(20)18-7-3-4-11(18)9-19/h5-6,8,11,19H,2-4,7,9H2,1H3,(H,16,20)/t11-/m1/s1
InChIKeyPBJJVNHEPVWRLC-LLVKDONJSA-N
XLogP2.93
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72892064
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110909635
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
2-(hydroxymethyl)-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 111618266
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)urea
CID 72901885
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 72886864) is (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is CCSc1nc2ccc(NC(=O)N3CCC[C@@H]3CO)cc2o1.
What is the InChIKey of (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is PBJJVNHEPVWRLC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-22-15-17-12-6-5-10(8-13(12)21-15)16-14(20)18-7-3-4-11(18)9-19/h5-6,8,11,19H,2-4,7,9H2,1H3,(H,16,20)/t11-/m1/s1.
What are the key properties of (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 72886864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).