2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole

C14H22ClN3S2 — CID 146666609

IUPAC2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole
SMILESCC1CCN(C2CCN(Sc3cnc(Cl)s3)CC2)CC1
InChIInChI=1S/C14H22ClN3S2/c1-11-2-6-17(7-3-11)12-4-8-18(9-5-12)20-13-10-16-14(15)19-13/h10-12H,2-9H2,1H3
InChIKeyGHZWXUYCIWGLTA-UHFFFAOYSA-N
MW331.94 g/mol
LogP4.00
Rot. Bonds3

About 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole

2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole (PubChem CID 146666609) has the molecular formula C14H22ClN3S2 and a molecular weight of 331.94 g/mol. Its IUPAC name is 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole
PubChem CID146666609
Molecular FormulaC14H22ClN3S2
Molecular Weight331.94 g/mol
Exact Mass331.09
IUPAC Name2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole
SMILESCC1CCN(C2CCN(Sc3cnc(Cl)s3)CC2)CC1
InChIInChI=1S/C14H22ClN3S2/c1-11-2-6-17(7-3-11)12-4-8-18(9-5-12)20-13-10-16-14(15)19-13/h10-12H,2-9H2,1H3
InChIKeyGHZWXUYCIWGLTA-UHFFFAOYSA-N
XLogP4.00
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.94
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole (CID 146666609) is 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole is CC1CCN(C2CCN(Sc3cnc(Cl)s3)CC2)CC1.
What is the InChIKey of 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole?
The InChIKey is GHZWXUYCIWGLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S2/c1-11-2-6-17(7-3-11)12-4-8-18(9-5-12)20-13-10-16-14(15)19-13/h10-12H,2-9H2,1H3.
What are the key properties of 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole?
2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole has a molecular weight of 331.94 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 146666609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).