(4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride

C21H33ClN2O2S — CID 14580305

IUPAC(4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
SMILESCCCCCC1CCC(COC(=O)C(C(=S)NC)c2ccccn2)CC1.Cl
InChIInChI=1S/C21H32N2O2S.ClH/c1-3-4-5-8-16-10-12-17(13-11-16)15-25-21(24)19(20(26)22-2)18-9-6-7-14-23-18;/h6-7,9,14,16-17,19H,3-5,8,10-13,15H2,1-2H3,(H,22,26);1H
InChIKeyZSNLMDKXIYXTOH-UHFFFAOYSA-N
MW413.03 g/mol
LogP5.06
Rot. Bonds9

About (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride

(4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride (PubChem CID 14580305) has the molecular formula C21H33ClN2O2S and a molecular weight of 413.03 g/mol. Its IUPAC name is (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride.

Molecular Properties

Compound Name(4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
PubChem CID14580305
Molecular FormulaC21H33ClN2O2S
Molecular Weight413.03 g/mol
Exact Mass412.20
IUPAC Name(4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
SMILESCCCCCC1CCC(COC(=O)C(C(=S)NC)c2ccccn2)CC1.Cl
InChIInChI=1S/C21H32N2O2S.ClH/c1-3-4-5-8-16-10-12-17(13-11-16)15-25-21(24)19(20(26)22-2)18-9-6-7-14-23-18;/h6-7,9,14,16-17,19H,3-5,8,10-13,15H2,1-2H3,(H,22,26);1H
InChIKeyZSNLMDKXIYXTOH-UHFFFAOYSA-N
XLogP5.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.03
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
CID 14580265
1-(4-butylcyclohexyl)-2-pyridin-2-ylpropan-1-one
CID 66448744
2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine
CID 66459002
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
(4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate
CID 57241382
2-[1-(cyclopropylmethoxy)ethyl]pyridine
CID 21278985
2-(dimethylamino)-N-methyl-2-pyridin-2-ylethanethioamide
CID 15581954
[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid
CID 70866426
N-[[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
CID 110241999
5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate
CID 138971133
[4-(4-hydroxybutyl)cyclohexyl]methyl N-methylcarbamate
CID 150689675
N-(cyclopropylmethyl)-1-pyridin-2-ylethanamine
CID 21278980

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride?
The IUPAC name of (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride (CID 14580305) is (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride.
What is the SMILES notation for (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride?
The canonical SMILES for (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride is CCCCCC1CCC(COC(=O)C(C(=S)NC)c2ccccn2)CC1.Cl.
What is the InChIKey of (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride?
The InChIKey is ZSNLMDKXIYXTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S.ClH/c1-3-4-5-8-16-10-12-17(13-11-16)15-25-21(24)19(20(26)22-2)18-9-6-7-14-23-18;/h6-7,9,14,16-17,19H,3-5,8,10-13,15H2,1-2H3,(H,22,26);1H.
What are the key properties of (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride?
(4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride has a molecular weight of 413.03 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride is sourced from PubChem (CID 14580305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).