N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

C19H29N3O2S — CID 90568974

IUPACN-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C19H29N3O2S/c1-24-18-9-4-3-8-17(18)20-19(23)22-12-7-13-25-15-16(22)14-21-10-5-2-6-11-21/h3-4,8-9,16H,2,5-7,10-15H2,1H3,(H,20,23)
InChIKeyTVHILUOIBORKJS-UHFFFAOYSA-N
MW363.53 g/mol
LogP3.52
Rot. Bonds4

About N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90568974) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90568974
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC NameN-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C19H29N3O2S/c1-24-18-9-4-3-8-17(18)20-19(23)22-12-7-13-25-15-16(22)14-21-10-5-2-6-11-21/h3-4,8-9,16H,2,5-7,10-15H2,1H3,(H,20,23)
InChIKeyTVHILUOIBORKJS-UHFFFAOYSA-N
XLogP3.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569005
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 47075835
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
N-(2-methoxyphenyl)-2-(2-oxopropyl)pyrrolidine-1-carboxamide
CID 79547105
N-(2-methoxyphenyl)-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316424
N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 71801817
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
N-(2-methoxyphenyl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 118766454

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90568974) is N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is COc1ccccc1NC(=O)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is TVHILUOIBORKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-24-18-9-4-3-8-17(18)20-19(23)22-12-7-13-25-15-16(22)14-21-10-5-2-6-11-21/h3-4,8-9,16H,2,5-7,10-15H2,1H3,(H,20,23).
What are the key properties of N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 363.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90568974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).