1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate

C22H28ClN3O3S — CID 137372781

IUPAC1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C1CCN(C(=O)OCc2nccs2)CC1
InChIInChI=1S/C22H28ClN3O3S/c1-15(2)13-19(25-21(27)17-3-5-18(23)6-4-17)16-7-10-26(11-8-16)22(28)29-14-20-24-9-12-30-20/h3-6,9,12,15-16,19H,7-8,10-11,13-14H2,1-2H3,(H,25,27)
InChIKeyXWVUYCXOROQDAF-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.99
Rot. Bonds7

About 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate

1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372781) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372781
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C1CCN(C(=O)OCc2nccs2)CC1
InChIInChI=1S/C22H28ClN3O3S/c1-15(2)13-19(25-21(27)17-3-5-18(23)6-4-17)16-7-10-26(11-8-16)22(28)29-14-20-24-9-12-30-20/h3-6,9,12,15-16,19H,7-8,10-11,13-14H2,1-2H3,(H,25,27)
InChIKeyXWVUYCXOROQDAF-UHFFFAOYSA-N
XLogP4.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethyl-3-pyridinyl) 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372752
(2-methoxy-3-pyridinyl) 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372714
(4-fluorophenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372796
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
4-chloro-N-[4-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pentan-2-yl]benzamide
CID 55469448
(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372923
4-chloro-N-[1-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 60572049
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
1-[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 60547171
(4-chlorophenyl)-[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 125016946
1,3-thiazol-2-ylmethyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327464
4-chloro-N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 119647961

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate (CID 137372781) is 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C1CCN(C(=O)OCc2nccs2)CC1.
What is the InChIKey of 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is XWVUYCXOROQDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-15(2)13-19(25-21(27)17-3-5-18(23)6-4-17)16-7-10-26(11-8-16)22(28)29-14-20-24-9-12-30-20/h3-6,9,12,15-16,19H,7-8,10-11,13-14H2,1-2H3,(H,25,27).
What are the key properties of 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 450.00 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl 4-[1-[(4-chlorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).