N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride

C16H27ClN4OS — CID 154753787

IUPACN-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride
SMILESCSCCCC(=O)N(Cc1cncnc1)C1CCCNCC1.Cl
InChIInChI=1S/C16H26N4OS.ClH/c1-22-9-3-5-16(21)20(12-14-10-18-13-19-11-14)15-4-2-7-17-8-6-15;/h10-11,13,15,17H,2-9,12H2,1H3;1H
InChIKeyGUKCEVLRPOYZJL-UHFFFAOYSA-N
MW358.94 g/mol
LogP2.51
Rot. Bonds7

About N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride

N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride (PubChem CID 154753787) has the molecular formula C16H27ClN4OS and a molecular weight of 358.94 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride
PubChem CID154753787
Molecular FormulaC16H27ClN4OS
Molecular Weight358.94 g/mol
Exact Mass358.16
IUPAC NameN-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride
SMILESCSCCCC(=O)N(Cc1cncnc1)C1CCCNCC1.Cl
InChIInChI=1S/C16H26N4OS.ClH/c1-22-9-3-5-16(21)20(12-14-10-18-13-19-11-14)15-4-2-7-17-8-6-15;/h10-11,13,15,17H,2-9,12H2,1H3;1H
InChIKeyGUKCEVLRPOYZJL-UHFFFAOYSA-N
XLogP2.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide
CID 129465935
(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine
CID 129342761
N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 129398997
N-(azepan-4-yl)-4-methoxy-N-methylbutanamide
CID 104974697
N-(azepan-4-yl)-4-nitro-N-(pyrimidin-5-ylmethyl)benzenesulfonamide
CID 165493942
N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride
CID 154753773
N-cyclohexyl-4-pyrazolidin-4-yl-N-(pyridin-3-ylmethyl)butanamide
CID 134127956
N-methyl-3-methylsulfanyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119553749
N-ethyl-2-methylsulfanyl-N-piperidin-3-ylacetamide
CID 63637616
N-(azepan-4-yl)-N-methyl-3-phenylpropanamide
CID 104974503
4-amino-N-cyclopropyl-N-(pyridin-3-ylmethyl)butanamide
CID 54869888
4-(3,4-dichlorophenyl)-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 119824958

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride?
The IUPAC name of N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride (CID 154753787) is N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride.
What is the SMILES notation for N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride?
The canonical SMILES for N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride is CSCCCC(=O)N(Cc1cncnc1)C1CCCNCC1.Cl.
What is the InChIKey of N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride?
The InChIKey is GUKCEVLRPOYZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.ClH/c1-22-9-3-5-16(21)20(12-14-10-18-13-19-11-14)15-4-2-7-17-8-6-15;/h10-11,13,15,17H,2-9,12H2,1H3;1H.
What are the key properties of N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride?
N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride has a molecular weight of 358.94 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride is sourced from PubChem (CID 154753787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).