[2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate

C17H19N3O3S2 — CID 87751897

IUPAC[2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate
SMILESO=C(Nc1ncc(CS)s1)c1ccccc1OC(=O)C1CCNCC1
InChIInChI=1S/C17H19N3O3S2/c21-15(20-17-19-9-12(10-24)25-17)13-3-1-2-4-14(13)23-16(22)11-5-7-18-8-6-11/h1-4,9,11,18,24H,5-8,10H2,(H,19,20,21)
InChIKeyOLTWUWDBXOMGLZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.73
Rot. Bonds5

About [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate

[2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate (PubChem CID 87751897) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate
PubChem CID87751897
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name[2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate
SMILESO=C(Nc1ncc(CS)s1)c1ccccc1OC(=O)C1CCNCC1
InChIInChI=1S/C17H19N3O3S2/c21-15(20-17-19-9-12(10-24)25-17)13-3-1-2-4-14(13)23-16(22)11-5-7-18-8-6-11/h1-4,9,11,18,24H,5-8,10H2,(H,19,20,21)
InChIKeyOLTWUWDBXOMGLZ-UHFFFAOYSA-N
XLogP2.73
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hydroxy-oxo-[2-[[2-(piperidine-4-carbonyloxy)benzoyl]amino]-1,3-thiazol-5-yl]azanium
CID 153438148
N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 167969899
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286796
(2-hydroxyphenyl) piperidine-4-carboxylate
CID 117125932
N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 155951835
2-(cyclopropylmethoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 155944356
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-ethoxybenzamide
CID 3497765
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-propoxybenzamide
CID 4651810
2-methoxy-N-[5-(oxan-4-yl)-1,3-thiazol-2-yl]benzamide
CID 167932235
N-(5-benzyl-1,3-thiazol-2-yl)-2-(difluoromethoxy)benzamide
CID 42999638
N-(5-benzyl-1,3-thiazol-2-yl)-2-butoxybenzamide
CID 4254438
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-ethoxybenzamide
CID 3891053

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate?
The IUPAC name of [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate (CID 87751897) is [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate.
What is the SMILES notation for [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate?
The canonical SMILES for [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate is O=C(Nc1ncc(CS)s1)c1ccccc1OC(=O)C1CCNCC1.
What is the InChIKey of [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate?
The InChIKey is OLTWUWDBXOMGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c21-15(20-17-19-9-12(10-24)25-17)13-3-1-2-4-14(13)23-16(22)11-5-7-18-8-6-11/h1-4,9,11,18,24H,5-8,10H2,(H,19,20,21).
What are the key properties of [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate?
[2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(sulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] piperidine-4-carboxylate is sourced from PubChem (CID 87751897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).