(2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C20H22ClN5O3S — CID 25324931

IUPAC(2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)no1
InChIInChI=1S/C20H22ClN5O3S/c1-12-10-16(25-29-12)23-20(28)13(2)30-11-17(27)24-18(19-22-8-9-26(19)3)14-4-6-15(21)7-5-14/h4-10,13,18H,11H2,1-3H3,(H,24,27)(H,23,25,28)/t13-,18+/m0/s1
InChIKeyFVRHCUJMBRWXEU-SCLBCKFNSA-N
MW447.95 g/mol
LogP3.34
Rot. Bonds8

About (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 25324931) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID25324931
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name(2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)no1
InChIInChI=1S/C20H22ClN5O3S/c1-12-10-16(25-29-12)23-20(28)13(2)30-11-17(27)24-18(19-22-8-9-26(19)3)14-4-6-15(21)7-5-14/h4-10,13,18H,11H2,1-3H3,(H,24,27)(H,23,25,28)/t13-,18+/m0/s1
InChIKeyFVRHCUJMBRWXEU-SCLBCKFNSA-N
XLogP3.34
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25324930
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
(2R)-2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8502344
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 25405660
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 24535478
2-[2-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46797499
(2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25350232
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813
2-benzylsulfanyl-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25338698
(2R)-2-amino-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide;hydrochloride
CID 119273847
N-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25358696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 25324931) is (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)[C@H](C)SCC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)no1.
What is the InChIKey of (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is FVRHCUJMBRWXEU-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-12-10-16(25-29-12)23-20(28)13(2)30-11-17(27)24-18(19-22-8-9-26(19)3)14-4-6-15(21)7-5-14/h4-10,13,18H,11H2,1-3H3,(H,24,27)(H,23,25,28)/t13-,18+/m0/s1.
What are the key properties of (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 447.95 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 25324931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).