(3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

C27H31N5O4S — CID 59049349

IUPAC(3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESCc1cc2cc(NC(=CC(=O)c3nccs3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIInChI=1S/C27H31N5O4S/c1-18-14-19-15-20(7-8-23(19)36-18)29-24(16-22(33)26-28-9-13-37-26)30-21-6-2-3-12-32(27(21)35)17-25(34)31-10-4-5-11-31/h7-9,13-16,21,29-30H,2-6,10-12,17H2,1H3/t21-/m0/s1
InChIKeyROEQREGGSGLZGW-NRFANRHFSA-N
MW521.64 g/mol
LogP3.93
Rot. Bonds8

About (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

(3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (PubChem CID 59049349) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
PubChem CID59049349
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name(3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESCc1cc2cc(NC(=CC(=O)c3nccs3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIInChI=1S/C27H31N5O4S/c1-18-14-19-15-20(7-8-23(19)36-18)29-24(16-22(33)26-28-9-13-37-26)30-21-6-2-3-12-32(27(21)35)17-25(34)31-10-4-5-11-31/h7-9,13-16,21,29-30H,2-6,10-12,17H2,1H3/t21-/m0/s1
InChIKeyROEQREGGSGLZGW-NRFANRHFSA-N
XLogP3.93
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The IUPAC name of (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (CID 59049349) is (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
What is the SMILES notation for (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The canonical SMILES for (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is Cc1cc2cc(NC(=CC(=O)c3nccs3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1.
What is the InChIKey of (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The InChIKey is ROEQREGGSGLZGW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-18-14-19-15-20(7-8-23(19)36-18)29-24(16-22(33)26-28-9-13-37-26)30-21-6-2-3-12-32(27(21)35)17-25(34)31-10-4-5-11-31/h7-9,13-16,21,29-30H,2-6,10-12,17H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
(3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one has a molecular weight of 521.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is sourced from PubChem (CID 59049349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).