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

C16H25N3OS — CID 107459013

IUPAC(2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCCCc1cc(C(=O)N2CCSC(C)(C)CC2)cc(N)n1
InChIInChI=1S/C16H25N3OS/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,(H2,17,18)
InChIKeyXICXNVWSSVTJDZ-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.97
Rot. Bonds3

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

(2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107459013) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107459013
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name(2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCCCc1cc(C(=O)N2CCSC(C)(C)CC2)cc(N)n1
InChIInChI=1S/C16H25N3OS/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,(H2,17,18)
InChIKeyXICXNVWSSVTJDZ-UHFFFAOYSA-N
XLogP2.97
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107459013) is (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CCCc1cc(C(=O)N2CCSC(C)(C)CC2)cc(N)n1.
What is the InChIKey of (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is XICXNVWSSVTJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/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,(H2,17,18).
What are the key properties of (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
(2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 307.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-propyl-4-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107459013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).