3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide

C19H17ClFN3OS — CID 21008648

IUPAC3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCCC(c3nc4ccccc4o3)C2)cc1Cl
InChIInChI=1S/C19H17ClFN3OS/c20-14-10-13(7-8-15(14)21)22-19(26)24-9-3-4-12(11-24)18-23-16-5-1-2-6-17(16)25-18/h1-2,5-8,10,12H,3-4,9,11H2,(H,22,26)
InChIKeyJSGNTJOEDAJLDV-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.20
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide

3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide (PubChem CID 21008648) has the molecular formula C19H17ClFN3OS and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide
PubChem CID21008648
Molecular FormulaC19H17ClFN3OS
Molecular Weight389.88 g/mol
Exact Mass389.08
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCCC(c3nc4ccccc4o3)C2)cc1Cl
InChIInChI=1S/C19H17ClFN3OS/c20-14-10-13(7-8-15(14)21)22-19(26)24-9-3-4-12(11-24)18-23-16-5-1-2-6-17(16)25-18/h1-2,5-8,10,12H,3-4,9,11H2,(H,22,26)
InChIKeyJSGNTJOEDAJLDV-UHFFFAOYSA-N
XLogP5.20
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 8619026
2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
CID 55989238
4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 1430254
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide
CID 46402845
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate
CID 94166013
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
N-[4-[[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]acetamide
CID 95129574
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone
CID 146075115
3-(1,3-benzoxazol-2-yl)-N-[4-(imidazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
CID 86933260
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 55680271
3-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3-fluorophenyl)propanamide
CID 31990337

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide (CID 21008648) is 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide is Fc1ccc(NC(=S)N2CCCC(c3nc4ccccc4o3)C2)cc1Cl.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide?
The InChIKey is JSGNTJOEDAJLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3OS/c20-14-10-13(7-8-15(14)21)22-19(26)24-9-3-4-12(11-24)18-23-16-5-1-2-6-17(16)25-18/h1-2,5-8,10,12H,3-4,9,11H2,(H,22,26).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide?
3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide has a molecular weight of 389.88 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 21008648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).