4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide

C22H30N4OS — CID 145485883

IUPAC4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
SMILESCCCCc1ccc#cc1NCC1CCN(C(=O)Nc2nc(CC)cs2)CC1
InChIInChI=1S/C22H30N4OS/c1-3-5-8-18-9-6-7-10-20(18)23-15-17-11-13-26(14-12-17)22(27)25-21-24-19(4-2)16-28-21/h6,9,16-17,23H,3-5,8,11-15H2,1-2H3,(H,24,25,27)
InChIKeyIOJSMDXFUHANBO-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.00
Rot. Bonds8

About 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide

4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide (PubChem CID 145485883) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
PubChem CID145485883
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
SMILESCCCCc1ccc#cc1NCC1CCN(C(=O)Nc2nc(CC)cs2)CC1
InChIInChI=1S/C22H30N4OS/c1-3-5-8-18-9-6-7-10-20(18)23-15-17-11-13-26(14-12-17)22(27)25-21-24-19(4-2)16-28-21/h6,9,16-17,23H,3-5,8,11-15H2,1-2H3,(H,24,25,27)
InChIKeyIOJSMDXFUHANBO-UHFFFAOYSA-N
XLogP5.00
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

H3B-120
CID 132355378
4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carboxylic acid dimethylamide
CID 778223
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4-tert-butyl-N-(2-isopropylphenyl)thiazol-2-amine
CID 44411266
1-Phenethyl-3-[4-(4-pyridyl)thiazol-2-yl]urea
CID 482056
[2-(4-Methylanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 1096815
1-(5-Decyl-4-methyl-thiazol-2-yl)-3-(2,6-diisopropyl-phenyl)-urea
CID 9846939
1-(2,6-Diisopropyl-phenyl)-3-(4-undecyl-thiazol-2-yl)-urea
CID 10527844
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methyl-thiazol-2-yl)-urea
CID 11442162
N-[4-[2-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 21915171
1-[4-(2-Aminophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44144354
1-[4-[3-(Dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44144366

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide (CID 145485883) is 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide is CCCCc1ccc#cc1NCC1CCN(C(=O)Nc2nc(CC)cs2)CC1.
What is the InChIKey of 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is IOJSMDXFUHANBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-3-5-8-18-9-6-7-10-20(18)23-15-17-11-13-26(14-12-17)22(27)25-21-24-19(4-2)16-28-21/h6,9,16-17,23H,3-5,8,11-15H2,1-2H3,(H,24,25,27).
What are the key properties of 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 145485883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).