(3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C18H25N3O3S — CID 9399625

IUPAC(3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)CC1=O
InChIInChI=1S/C18H25N3O3S/c1-4-5-6-21-10-11(7-14(21)23)16(24)20-17-19-12-8-18(2,3)9-13(22)15(12)25-17/h11H,4-10H2,1-3H3,(H,19,20,24)/t11-/m0/s1
InChIKeyBNNMXNNEVYNBTM-NSHDSACASA-N
MW363.48 g/mol
LogP2.89
Rot. Bonds5

About (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9399625) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9399625
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)CC1=O
InChIInChI=1S/C18H25N3O3S/c1-4-5-6-21-10-11(7-14(21)23)16(24)20-17-19-12-8-18(2,3)9-13(22)15(12)25-17/h11H,4-10H2,1-3H3,(H,19,20,24)/t11-/m0/s1
InChIKeyBNNMXNNEVYNBTM-NSHDSACASA-N
XLogP2.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17082637
1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 3637915
(3R)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373330
(3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40964252
(3R)-1-(4-chlorophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7337191
(3R)-1-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9398871
(3S)-1-butyl-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9399422
N-(1,3-benzothiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082469
(3R)-1-butyl-5-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9399775
(3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9399841
S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate
CID 16949065
N,1-dibutyl-5-oxopyrrolidine-3-carboxamide
CID 17082476

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 9399625) is (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CCCCN1C[C@@H](C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)CC1=O.
What is the InChIKey of (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BNNMXNNEVYNBTM-NSHDSACASA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-4-5-6-21-10-11(7-14(21)23)16(24)20-17-19-12-8-18(2,3)9-13(22)15(12)25-17/h11H,4-10H2,1-3H3,(H,19,20,24)/t11-/m0/s1.
What are the key properties of (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 363.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9399625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).