2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C22H25N5O2S — CID 42757921

IUPAC2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C22H25N5O2S/c1-2-3-14-23-21(29)24-18(15-16-10-6-4-7-11-16)19(28)25-22-27-26-20(30-22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H2,23,24,29)(H,25,27,28)
InChIKeySBODCQIIXFWRNE-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.85
Rot. Bonds9

About 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 42757921) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID42757921
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C22H25N5O2S/c1-2-3-14-23-21(29)24-18(15-16-10-6-4-7-11-16)19(28)25-22-27-26-20(30-22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H2,23,24,29)(H,25,27,28)
InChIKeySBODCQIIXFWRNE-UHFFFAOYSA-N
XLogP3.85
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.85
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

(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 7361360
N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 92961246
N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide
CID 98396617
2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3506200
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 5008669
ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 3473531
N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide
CID 93100254
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 5217418
(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide
CID 10456550
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide
CID 42662194

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 42757921) is 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is CCCCNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is SBODCQIIXFWRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-2-3-14-23-21(29)24-18(15-16-10-6-4-7-11-16)19(28)25-22-27-26-20(30-22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H2,23,24,29)(H,25,27,28).
What are the key properties of 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 423.54 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 42757921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).