4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C24H29N5OS — CID 4012627

IUPAC4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)n2)cc1
InChIInChI=1S/C24H29N5OS/c1-17(2)20-8-10-21(11-9-20)25-23(30)28-12-14-29(15-13-28)24-26-22(27-31-24)16-19-6-4-18(3)5-7-19/h4-11,17H,12-16H2,1-3H3,(H,25,30)
InChIKeyGVGGKEAHHWVRGY-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.91
Rot. Bonds5

About 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 4012627) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID4012627
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)n2)cc1
InChIInChI=1S/C24H29N5OS/c1-17(2)20-8-10-21(11-9-20)25-23(30)28-12-14-29(15-13-28)24-26-22(27-31-24)16-19-6-4-18(3)5-7-19/h4-11,17H,12-16H2,1-3H3,(H,25,30)
InChIKeyGVGGKEAHHWVRGY-UHFFFAOYSA-N
XLogP4.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3566550
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 5131172
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 4306570
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3927519
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 4012627) is 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is Cc1ccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)n2)cc1.
What is the InChIKey of 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is GVGGKEAHHWVRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-17(2)20-8-10-21(11-9-20)25-23(30)28-12-14-29(15-13-28)24-26-22(27-31-24)16-19-6-4-18(3)5-7-19/h4-11,17H,12-16H2,1-3H3,(H,25,30).
What are the key properties of 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 435.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 4012627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).