N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide

C23H26BrN5O2S — CID 4276915

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Nc1ccc(C)c(C)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C23H26BrN5O2S/c1-5-13(2)19(26-22(31)25-18-11-6-14(3)15(4)12-18)20(30)27-23-29-28-21(32-23)16-7-9-17(24)10-8-16/h6-13,19H,5H2,1-4H3,(H2,25,26,31)(H,27,29,30)
InChIKeyRDKAJTXLQQPOAN-UHFFFAOYSA-N
MW516.47 g/mol
LogP5.76
Rot. Bonds7

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 4276915) has the molecular formula C23H26BrN5O2S and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
PubChem CID4276915
Molecular FormulaC23H26BrN5O2S
Molecular Weight516.47 g/mol
Exact Mass515.10
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Nc1ccc(C)c(C)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C23H26BrN5O2S/c1-5-13(2)19(26-22(31)25-18-11-6-14(3)15(4)12-18)20(30)27-23-29-28-21(32-23)16-7-9-17(24)10-8-16/h6-13,19H,5H2,1-4H3,(H2,25,26,31)(H,27,29,30)
InChIKeyRDKAJTXLQQPOAN-UHFFFAOYSA-N
XLogP5.76
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370018
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370014
(2S,3R)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370013
(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
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
(2S,3R)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-methylphenyl)carbamoylamino]-3-methylpentanamide
CID 92517704
(2S,3S)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chlorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370111
3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934
(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7349924

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide (CID 4276915) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide is CCC(C)C(NC(=O)Nc1ccc(C)c(C)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide?
The InChIKey is RDKAJTXLQQPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O2S/c1-5-13(2)19(26-22(31)25-18-11-6-14(3)15(4)12-18)20(30)27-23-29-28-21(32-23)16-7-9-17(24)10-8-16/h6-13,19H,5H2,1-4H3,(H2,25,26,31)(H,27,29,30).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 516.47 g/mol, XLogP of 5.76, 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-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 4276915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).