(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid

C20H25N3O4S — CID 87679769

IUPAC(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCCCc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CCCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C20H25N3O4S/c1-3-5-13-7-8-17(27-2)15(10-13)16-12-28-19(21-16)22-18(24)14-6-4-9-23(11-14)20(25)26/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H,25,26)(H,21,22,24)/t14-/m0/s1
InChIKeyCZRHTPKPLWBIBP-AWEZNQCLSA-N
MW403.50 g/mol
LogP4.10
Rot. Bonds6

About (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid

(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 87679769) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID87679769
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCCCc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CCCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C20H25N3O4S/c1-3-5-13-7-8-17(27-2)15(10-13)16-12-28-19(21-16)22-18(24)14-6-4-9-23(11-14)20(25)26/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H,25,26)(H,21,22,24)/t14-/m0/s1
InChIKeyCZRHTPKPLWBIBP-AWEZNQCLSA-N
XLogP4.10
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide
CID 59421411
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 24534942
N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 59421414
N-[4-(5-cyclohexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-1-(pyrimidine-4-carbonyl)piperidine-3-carboxamide
CID 11634808
1-(4-chlorophenyl)sulfonyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 16861657
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55660730
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 46409422
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide
CID 87282213
(3R)-1-propanoyl-N-(4-propyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 99618269
(3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 92614385
1-(benzenesulfonyl)-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 16828919
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-hydroxypropyl)benzamide
CID 141106168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 87679769) is (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid is CCCc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CCCN(C(=O)O)C3)n2)c1.
What is the InChIKey of (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is CZRHTPKPLWBIBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-5-13-7-8-17(27-2)15(10-13)16-12-28-19(21-16)22-18(24)14-6-4-9-23(11-14)20(25)26/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H,25,26)(H,21,22,24)/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid?
(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87679769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).