(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone

C11H14ClN3OS — CID 55042155

IUPAC(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1ncc(C(=O)N2CCCSCC2)cc1Cl
InChIInChI=1S/C11H14ClN3OS/c12-9-6-8(7-14-10(9)13)11(16)15-2-1-4-17-5-3-15/h6-7H,1-5H2,(H2,13,14)
InChIKeySFAJBUTVNJGSGE-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.90
Rot. Bonds1

About (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone

(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 55042155) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID55042155
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1ncc(C(=O)N2CCCSCC2)cc1Cl
InChIInChI=1S/C11H14ClN3OS/c12-9-6-8(7-14-10(9)13)11(16)15-2-1-4-17-5-3-15/h6-7H,1-5H2,(H2,13,14)
InChIKeySFAJBUTVNJGSGE-UHFFFAOYSA-N
XLogP1.90
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6-amino-5-chloro-3-pyridinyl)-(azetidin-1-yl)methanone
CID 130159370
(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone
CID 62187353
(5,6-diamino-3-pyridinyl)-piperidin-1-ylmethanone
CID 139832748
5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid
CID 61419163
(2-chloro-6-hydrazinyl-4-pyridinyl)-(1,4-thiazepan-4-yl)methanone
CID 62242607
(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone
CID 61423629
(6-amino-5-chloro-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376616
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206
(6-amino-5-chloro-3-pyridinyl)-(2-ethylpiperidin-1-yl)methanone
CID 62155962
(6-amino-5-chloro-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62160898
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 62155078

Frequently Asked Questions

What is the IUPAC name of (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone (CID 55042155) is (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone is Nc1ncc(C(=O)N2CCCSCC2)cc1Cl.
What is the InChIKey of (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is SFAJBUTVNJGSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c12-9-6-8(7-14-10(9)13)11(16)15-2-1-4-17-5-3-15/h6-7H,1-5H2,(H2,13,14).
What are the key properties of (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone?
(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 271.77 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 55042155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).