5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine

C13H20ClN3S — CID 107459084

IUPAC5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine
SMILESCC1(C)CCN(Cc2nc(N)ccc2Cl)CCS1
InChIInChI=1S/C13H20ClN3S/c1-13(2)5-6-17(7-8-18-13)9-11-10(14)3-4-12(15)16-11/h3-4H,5-9H2,1-2H3,(H2,15,16)
InChIKeyJRJBBASTSVLFQX-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.03
Rot. Bonds2

About 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine

5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine (PubChem CID 107459084) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine
PubChem CID107459084
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC Name5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine
SMILESCC1(C)CCN(Cc2nc(N)ccc2Cl)CCS1
InChIInChI=1S/C13H20ClN3S/c1-13(2)5-6-17(7-8-18-13)9-11-10(14)3-4-12(15)16-11/h3-4H,5-9H2,1-2H3,(H2,15,16)
InChIKeyJRJBBASTSVLFQX-UHFFFAOYSA-N
XLogP3.03
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-chloropyridin-2-amine
CID 62930781
4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane
CID 107454427
5-chloro-6-[(3-methoxy-3-methylpiperidin-1-yl)methyl]pyridin-2-amine
CID 107394965
5-chloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62892346
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
CID 107453436
5-chloro-6-[(4-cyclopropylpiperazin-1-yl)methyl]pyridin-2-amine
CID 55127735
4-[(3,6-dichloro-2-pyridinyl)methyl]thiomorpholine
CID 62893021
5-chloro-6-[(4-propylpiperidin-1-yl)methyl]pyridin-2-amine
CID 62892230
5-chloro-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyridin-2-amine
CID 63010267
[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine
CID 107453592
3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane
CID 63481590
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine?
The IUPAC name of 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine (CID 107459084) is 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine is CC1(C)CCN(Cc2nc(N)ccc2Cl)CCS1.
What is the InChIKey of 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine?
The InChIKey is JRJBBASTSVLFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3S/c1-13(2)5-6-17(7-8-18-13)9-11-10(14)3-4-12(15)16-11/h3-4H,5-9H2,1-2H3,(H2,15,16).
What are the key properties of 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine?
5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine has a molecular weight of 285.84 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 107459084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).