[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C14H20ClN3OS — CID 107458869

IUPAC[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCNc1ccc(Cl)c(C(=O)N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C14H20ClN3OS/c1-14(2)6-7-18(8-9-20-14)13(19)12-10(15)4-5-11(16-3)17-12/h4-5H,6-9H2,1-3H3,(H,16,17)
InChIKeyJPOVBLFWXILLMH-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.13
Rot. Bonds2

About [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107458869) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107458869
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCNc1ccc(Cl)c(C(=O)N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C14H20ClN3OS/c1-14(2)6-7-18(8-9-20-14)13(19)12-10(15)4-5-11(16-3)17-12/h4-5H,6-9H2,1-3H3,(H,16,17)
InChIKeyJPOVBLFWXILLMH-UHFFFAOYSA-N
XLogP3.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

[3-chloro-6-(methylamino)-2-pyridinyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 55042294
8-azaspiro[4.5]decan-8-yl-(3-chloro-6-hydrazinyl-2-pyridinyl)methanone
CID 63162277
(7,7-dimethyl-1,4-thiazepan-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 107300789
[3-chloro-6-(methylamino)-2-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114540409
[3-chloro-6-(methylamino)-2-pyridinyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964681
(3-chloro-6-hydrazinyl-2-pyridinyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358349
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300679
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[3-chloro-6-(methylamino)-2-pyridinyl]methanone
CID 79946116
(6-amino-3-chloro-2-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81109081
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1H-imidazole-5-carboxylic acid
CID 107453672
azocan-1-yl-(3-chloro-6-hydrazinyl-2-pyridinyl)methanone
CID 55052791

Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107458869) is [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CNc1ccc(Cl)c(C(=O)N2CCSC(C)(C)CC2)n1.
What is the InChIKey of [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is JPOVBLFWXILLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-14(2)6-7-18(8-9-20-14)13(19)12-10(15)4-5-11(16-3)17-12/h4-5H,6-9H2,1-3H3,(H,16,17).
What are the key properties of [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
[3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 313.85 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(methylamino)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107458869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).