(2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide

C22H24N4O2S2 — CID 57457595

IUPAC(2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESCc1nc(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)sc1C
InChIInChI=1S/C22H24N4O2S2/c1-15-16(2)30-22(23-15)29-14-20(27)26-13-7-10-19(26)21(28)24-17-8-3-4-9-18(17)25-11-5-6-12-25/h3-6,8-9,11-12,19H,7,10,13-14H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyWGGTUZMCEBVMEM-IBGZPJMESA-N
MW440.59 g/mol
LogP4.27
Rot. Bonds6

About (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 57457595) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID57457595
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name(2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESCc1nc(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)sc1C
InChIInChI=1S/C22H24N4O2S2/c1-15-16(2)30-22(23-15)29-14-20(27)26-13-7-10-19(26)21(28)24-17-8-3-4-9-18(17)25-11-5-6-12-25/h3-6,8-9,11-12,19H,7,10,13-14H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyWGGTUZMCEBVMEM-IBGZPJMESA-N
XLogP4.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 143338696
(2S)-1-(3-phenyl-1,2-oxazole-5-carbonyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 57457627
1-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 22223644
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 15949784
N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86888811
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209
N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47923867
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
CID 9006524
1-(2-methylbenzoyl)-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 46744827
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide (CID 57457595) is (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide is Cc1nc(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)sc1C.
What is the InChIKey of (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is WGGTUZMCEBVMEM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-15-16(2)30-22(23-15)29-14-20(27)26-13-7-10-19(26)21(28)24-17-8-3-4-9-18(17)25-11-5-6-12-25/h3-6,8-9,11-12,19H,7,10,13-14H2,1-2H3,(H,24,28)/t19-/m0/s1.
What are the key properties of (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 57457595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).