(3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C16H17ClN4O3S — CID 39039277

IUPAC(3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCc1nnc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C16H17ClN4O3S/c1-24-9-13-19-20-16(25-13)18-15(23)11-6-14(22)21(8-11)7-10-2-4-12(17)5-3-10/h2-5,11H,6-9H2,1H3,(H,18,20,23)/t11-/m0/s1
InChIKeyCHCREEGXXXOSOZ-NSHDSACASA-N
MW380.86 g/mol
LogP2.33
Rot. Bonds6

About (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 39039277) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID39039277
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC Name(3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCc1nnc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C16H17ClN4O3S/c1-24-9-13-19-20-16(25-13)18-15(23)11-6-14(22)21(8-11)7-10-2-4-12(17)5-3-10/h2-5,11H,6-9H2,1H3,(H,18,20,23)/t11-/m0/s1
InChIKeyCHCREEGXXXOSOZ-NSHDSACASA-N
XLogP2.33
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 45494970
1-[2-(4-fluorophenyl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6463482
1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
(3R)-1-(3-chloro-4-fluorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 29099259
(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 40966304
(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41178289
(3S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7268966
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365380
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401636
(3R)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401626
(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41066165
1-benzyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2993497

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 39039277) is (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COCc1nnc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)C2)s1.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CHCREEGXXXOSOZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c1-24-9-13-19-20-16(25-13)18-15(23)11-6-14(22)21(8-11)7-10-2-4-12(17)5-3-10/h2-5,11H,6-9H2,1H3,(H,18,20,23)/t11-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 380.86 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 39039277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).