[5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone

C20H21ClFN3OS — CID 71888262

IUPAC[5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(NC2CCSc3c(F)cccc32)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C20H21ClFN3OS/c21-15-11-13(20(26)25-8-2-1-3-9-25)12-23-19(15)24-17-7-10-27-18-14(17)5-4-6-16(18)22/h4-6,11-12,17H,1-3,7-10H2,(H,23,24)
InChIKeyBUKYQSWAYRPYAL-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.15
Rot. Bonds3

About [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 71888262) has the molecular formula C20H21ClFN3OS and a molecular weight of 405.93 g/mol. Its IUPAC name is [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID71888262
Molecular FormulaC20H21ClFN3OS
Molecular Weight405.93 g/mol
Exact Mass405.11
IUPAC Name[5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(NC2CCSc3c(F)cccc32)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C20H21ClFN3OS/c21-15-11-13(20(26)25-8-2-1-3-9-25)12-23-19(15)24-17-7-10-27-18-14(17)5-4-6-16(18)22/h4-6,11-12,17H,1-3,7-10H2,(H,23,24)
InChIKeyBUKYQSWAYRPYAL-UHFFFAOYSA-N
XLogP5.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone (CID 71888262) is [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1cnc(NC2CCSc3c(F)cccc32)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is BUKYQSWAYRPYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3OS/c21-15-11-13(20(26)25-8-2-1-3-9-25)12-23-19(15)24-17-7-10-27-18-14(17)5-4-6-16(18)22/h4-6,11-12,17H,1-3,7-10H2,(H,23,24).
What are the key properties of [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 405.93 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 71888262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).