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

C22H25N5O2S — CID 7349924

IUPAC(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccccc1C)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C22H25N5O2S/c1-4-14(2)18(24-21(29)23-17-13-9-8-10-15(17)3)19(28)25-22-27-26-20(30-22)16-11-6-5-7-12-16/h5-14,18H,4H2,1-3H3,(H2,23,24,29)(H,25,27,28)/t14-,18+/m0/s1
InChIKeyICDDKBFLRSPYPM-KBXCAEBGSA-N
MW423.54 g/mol
LogP4.69
Rot. Bonds7

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

(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide (PubChem CID 7349924) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
PubChem CID7349924
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccccc1C)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C22H25N5O2S/c1-4-14(2)18(24-21(29)23-17-13-9-8-10-15(17)3)19(28)25-22-27-26-20(30-22)16-11-6-5-7-12-16/h5-14,18H,4H2,1-3H3,(H2,23,24,29)(H,25,27,28)/t14-,18+/m0/s1
InChIKeyICDDKBFLRSPYPM-KBXCAEBGSA-N
XLogP4.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate
CID 93100362
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 42662296
(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100394
(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100429
2-methyl-N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 3348952
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]cyclopropanecarboxamide
CID 7412359
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamoylamino)pentanamide
CID 5233169

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The IUPAC name of (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide (CID 7349924) is (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide.
What is the SMILES notation for (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The canonical SMILES for (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide is CC[C@H](C)[C@@H](NC(=O)Nc1ccccc1C)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
The InChIKey is ICDDKBFLRSPYPM-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-14(2)18(24-21(29)23-17-13-9-8-10-15(17)3)19(28)25-22-27-26-20(30-22)16-11-6-5-7-12-16/h5-14,18H,4H2,1-3H3,(H2,23,24,29)(H,25,27,28)/t14-,18+/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide?
(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide has a molecular weight of 423.54 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide is sourced from PubChem (CID 7349924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).