(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide

C18H25N5O2S — CID 7361360

IUPAC(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCCNC(=O)N[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)C(C)C
InChIInChI=1S/C18H25N5O2S/c1-4-5-11-19-17(25)20-14(12(2)3)15(24)21-18-23-22-16(26-18)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H2,19,20,25)(H,21,23,24)/t14-/m0/s1
InChIKeyRQPGMJNGUJJPBJ-AWEZNQCLSA-N
MW375.50 g/mol
LogP3.27
Rot. Bonds8

About (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide

(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 7361360) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID7361360
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCCNC(=O)N[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)C(C)C
InChIInChI=1S/C18H25N5O2S/c1-4-5-11-19-17(25)20-14(12(2)3)15(24)21-18-23-22-16(26-18)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H2,19,20,25)(H,21,23,24)/t14-/m0/s1
InChIKeyRQPGMJNGUJJPBJ-AWEZNQCLSA-N
XLogP3.27
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42757921
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide
CID 4122363
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide
CID 5236860
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
2-ethyl-N-[1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]hexanamide
CID 4607088
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943131
2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770087
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4609944
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 7295056
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (CID 7361360) is (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is CCCCNC(=O)N[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)C(C)C.
What is the InChIKey of (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is RQPGMJNGUJJPBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-4-5-11-19-17(25)20-14(12(2)3)15(24)21-18-23-22-16(26-18)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H2,19,20,25)(H,21,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 375.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 7361360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).