[5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C15H22ClN3OS — CID 107458893

IUPAC[5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCCNc1ncc(C(=O)N2CCSC(C)(C)CC2)cc1Cl
InChIInChI=1S/C15H22ClN3OS/c1-4-17-13-12(16)9-11(10-18-13)14(20)19-6-5-15(2,3)21-8-7-19/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyWFJVDKYROKMIDV-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.52
Rot. Bonds3

About [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

[5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107458893) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107458893
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC Name[5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCCNc1ncc(C(=O)N2CCSC(C)(C)CC2)cc1Cl
InChIInChI=1S/C15H22ClN3OS/c1-4-17-13-12(16)9-11(10-18-13)14(20)19-6-5-15(2,3)21-8-7-19/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyWFJVDKYROKMIDV-UHFFFAOYSA-N
XLogP3.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107458893) is [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CCNc1ncc(C(=O)N2CCSC(C)(C)CC2)cc1Cl.
What is the InChIKey of [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is WFJVDKYROKMIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c1-4-17-13-12(16)9-11(10-18-13)14(20)19-6-5-15(2,3)21-8-7-19/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
[5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 327.88 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(ethylamino)-3-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107458893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).