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

C23H27N5O4S — CID 93100394

IUPAC(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1OC)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C23H27N5O4S/c1-5-14(2)19(25-22(30)24-17-12-11-16(31-3)13-18(17)32-4)20(29)26-23-28-27-21(33-23)15-9-7-6-8-10-15/h6-14,19H,5H2,1-4H3,(H2,24,25,30)(H,26,28,29)/t14-,19+/m1/s1
InChIKeyWJTBCPPTIOYLRN-KUHUBIRLSA-N
MW469.57 g/mol
LogP4.40
Rot. Bonds9

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

(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide (PubChem CID 93100394) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
PubChem CID93100394
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1OC)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C23H27N5O4S/c1-5-14(2)19(25-22(30)24-17-12-11-16(31-3)13-18(17)32-4)20(29)26-23-28-27-21(33-23)15-9-7-6-8-10-15/h6-14,19H,5H2,1-4H3,(H2,24,25,30)(H,26,28,29)/t14-,19+/m1/s1
InChIKeyWJTBCPPTIOYLRN-KUHUBIRLSA-N
XLogP4.40
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 42662296
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92517009
2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3485822
(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7349924
2-methoxy-N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 42757486
2-methoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3603844
2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 4530263
N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
CID 98306060
3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934
2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 42757802
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(2-phenylmethoxyacetyl)amino]pentanamide
CID 3953615

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The IUPAC name of (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide (CID 93100394) is (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide.
What is the SMILES notation for (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The canonical SMILES for (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide is CC[C@@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1OC)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The InChIKey is WJTBCPPTIOYLRN-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-5-14(2)19(25-22(30)24-17-12-11-16(31-3)13-18(17)32-4)20(29)26-23-28-27-21(33-23)15-9-7-6-8-10-15/h6-14,19H,5H2,1-4H3,(H2,24,25,30)(H,26,28,29)/t14-,19+/m1/s1.
What are the key properties of (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide has a molecular weight of 469.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide is sourced from PubChem (CID 93100394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).