4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C16H20ClN3S — CID 2412394

IUPAC4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H20ClN3S/c17-15-14-11-6-2-3-7-12(11)21-16(14)19-13(18-15)10-20-8-4-1-5-9-20/h1-10H2
InChIKeyMMYZCUJNSIQILW-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.21
Rot. Bonds2

About 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2412394) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2412394
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H20ClN3S/c17-15-14-11-6-2-3-7-12(11)21-16(14)19-13(18-15)10-20-8-4-1-5-9-20/h1-10H2
InChIKeyMMYZCUJNSIQILW-UHFFFAOYSA-N
XLogP4.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2412394) is 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Clc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is MMYZCUJNSIQILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c17-15-14-11-6-2-3-7-12(11)21-16(14)19-13(18-15)10-20-8-4-1-5-9-20/h1-10H2.
What are the key properties of 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 321.88 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2412394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).