(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide

C23H27N5O2S — CID 92517038

IUPAC(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1cccc(C)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1
InChIInChI=1S/C23H27N5O2S/c1-5-16(4)19(25-22(30)24-18-8-6-7-15(3)13-18)20(29)26-23-28-27-21(31-23)17-11-9-14(2)10-12-17/h6-13,16,19H,5H2,1-4H3,(H2,24,25,30)(H,26,28,29)/t16-,19+/m1/s1
InChIKeyASSMMRZAVWVPKK-APWZRJJASA-N
MW437.57 g/mol
LogP5.00
Rot. Bonds7

About (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide

(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 92517038) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID92517038
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1cccc(C)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1
InChIInChI=1S/C23H27N5O2S/c1-5-16(4)19(25-22(30)24-18-8-6-7-15(3)13-18)20(29)26-23-28-27-21(31-23)17-11-9-14(2)10-12-17/h6-13,16,19H,5H2,1-4H3,(H2,24,25,30)(H,26,28,29)/t16-,19+/m1/s1
InChIKeyASSMMRZAVWVPKK-APWZRJJASA-N
XLogP5.00
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 93100571
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
CID 4276915
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide
CID 42757964
(2S,3S)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chlorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370111
(2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100651
2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 5046592
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370014

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide (CID 92517038) is (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide is CC[C@@H](C)[C@H](NC(=O)Nc1cccc(C)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1.
What is the InChIKey of (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is ASSMMRZAVWVPKK-APWZRJJASA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-5-16(4)19(25-22(30)24-18-8-6-7-15(3)13-18)20(29)26-23-28-27-21(31-23)17-11-9-14(2)10-12-17/h6-13,16,19H,5H2,1-4H3,(H2,24,25,30)(H,26,28,29)/t16-,19+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 437.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 92517038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).