N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide

C24H26BrN5O2S — CID 3554189

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C24H26BrN5O2S/c25-18-13-11-17(12-14-18)22-29-30-24(33-22)28-21(31)20(15-16-7-3-1-4-8-16)27-23(32)26-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19-20H,2,5-6,9-10,15H2,(H2,26,27,32)(H,28,30,31)
InChIKeyRMIPXWUUPFNXKJ-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.15
Rot. Bonds7

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide (PubChem CID 3554189) has the molecular formula C24H26BrN5O2S and a molecular weight of 528.48 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
PubChem CID3554189
Molecular FormulaC24H26BrN5O2S
Molecular Weight528.48 g/mol
Exact Mass527.10
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C24H26BrN5O2S/c25-18-13-11-17(12-14-18)22-29-30-24(33-22)28-21(31)20(15-16-7-3-1-4-8-16)27-23(32)26-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19-20H,2,5-6,9-10,15H2,(H2,26,27,32)(H,28,30,31)
InChIKeyRMIPXWUUPFNXKJ-UHFFFAOYSA-N
XLogP5.15
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
CID 42663243
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
(2R)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98430112
2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 5008669
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 3959448
N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide
CID 98396617
4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4213071
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42757519
2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42758095
N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide
CID 98166009
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide
CID 42662194
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclobutanecarboxamide
CID 42757727

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide (CID 3554189) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide is O=C(NC1CCCCC1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide?
The InChIKey is RMIPXWUUPFNXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O2S/c25-18-13-11-17(12-14-18)22-29-30-24(33-22)28-21(31)20(15-16-7-3-1-4-8-16)27-23(32)26-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19-20H,2,5-6,9-10,15H2,(H2,26,27,32)(H,28,30,31).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide has a molecular weight of 528.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide is sourced from PubChem (CID 3554189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).