(2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C16H23ClN2OS — CID 107454474

IUPAC(2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCCCc1cc(C(=O)N2CCSC(C)(C)CC2)cc(Cl)n1
InChIInChI=1S/C16H23ClN2OS/c1-4-5-13-10-12(11-14(17)18-13)15(20)19-7-6-16(2,3)21-9-8-19/h10-11H,4-9H2,1-3H3
InChIKeyKBJMIKAUVAVRQR-UHFFFAOYSA-N
MW326.89 g/mol
LogP4.05
Rot. Bonds3

About (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

(2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107454474) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107454474
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name(2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCCCc1cc(C(=O)N2CCSC(C)(C)CC2)cc(Cl)n1
InChIInChI=1S/C16H23ClN2OS/c1-4-5-13-10-12(11-14(17)18-13)15(20)19-7-6-16(2,3)21-9-8-19/h10-11H,4-9H2,1-3H3
InChIKeyKBJMIKAUVAVRQR-UHFFFAOYSA-N
XLogP4.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107454474) is (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CCCc1cc(C(=O)N2CCSC(C)(C)CC2)cc(Cl)n1.
What is the InChIKey of (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is KBJMIKAUVAVRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-4-5-13-10-12(11-14(17)18-13)15(20)19-7-6-16(2,3)21-9-8-19/h10-11H,4-9H2,1-3H3.
What are the key properties of (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
(2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 326.89 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107454474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).