[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate

C24H34N4O3S — CID 11294089

IUPAC[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCc1nc(CCN2CCN(C(=O)Oc3ccc(C(=O)NCCC(C)(C)C)cc3)CC2)cs1
InChIInChI=1S/C24H34N4O3S/c1-18-26-20(17-32-18)9-12-27-13-15-28(16-14-27)23(30)31-21-7-5-19(6-8-21)22(29)25-11-10-24(2,3)4/h5-8,17H,9-16H2,1-4H3,(H,25,29)
InChIKeyYUQNZQKSAKDSCK-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.98
Rot. Bonds7

About [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate

[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate (PubChem CID 11294089) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
PubChem CID11294089
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCc1nc(CCN2CCN(C(=O)Oc3ccc(C(=O)NCCC(C)(C)C)cc3)CC2)cs1
InChIInChI=1S/C24H34N4O3S/c1-18-26-20(17-32-18)9-12-27-13-15-28(16-14-27)23(30)31-21-7-5-19(6-8-21)22(29)25-11-10-24(2,3)4/h5-8,17H,9-16H2,1-4H3,(H,25,29)
InChIKeyYUQNZQKSAKDSCK-UHFFFAOYSA-N
XLogP3.98
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11189475
[4-(cyclohexanecarbonylamino)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
CID 57455994
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(2-piperidin-1-ylethyl)benzamide
CID 55723522
1-[4-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazin-1-yl]phenyl]ethanone
CID 91835458
(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 158194393
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
4-(3-methylbutoxy)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 36696227
N-(2,2-dimethylpropyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 110747501
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392239
2-(4-tert-butylphenoxy)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 35180836
4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide
CID 47070792
4-fluoro-N-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 38471623

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate (CID 11294089) is [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate is Cc1nc(CCN2CCN(C(=O)Oc3ccc(C(=O)NCCC(C)(C)C)cc3)CC2)cs1.
What is the InChIKey of [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is YUQNZQKSAKDSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-18-26-20(17-32-18)9-12-27-13-15-28(16-14-27)23(30)31-21-7-5-19(6-8-21)22(29)25-11-10-24(2,3)4/h5-8,17H,9-16H2,1-4H3,(H,25,29).
What are the key properties of [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate?
[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 458.63 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11294089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).