N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

C22H35N3OS — CID 90568985

IUPACN-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCSCC2CN2CCCCC2)cc1
InChIInChI=1S/C22H35N3OS/c1-22(2,3)18-8-10-19(11-9-18)23-21(26)25-14-7-15-27-17-20(25)16-24-12-5-4-6-13-24/h8-11,20H,4-7,12-17H2,1-3H3,(H,23,26)
InChIKeyZHKAPXSANALFDU-UHFFFAOYSA-N
MW389.61 g/mol
LogP4.81
Rot. Bonds3

About N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90568985) has the molecular formula C22H35N3OS and a molecular weight of 389.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90568985
Molecular FormulaC22H35N3OS
Molecular Weight389.61 g/mol
Exact Mass389.25
IUPAC NameN-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCSCC2CN2CCCCC2)cc1
InChIInChI=1S/C22H35N3OS/c1-22(2,3)18-8-10-19(11-9-18)23-21(26)25-14-7-15-27-17-20(25)16-24-12-5-4-6-13-24/h8-11,20H,4-7,12-17H2,1-3H3,(H,23,26)
InChIKeyZHKAPXSANALFDU-UHFFFAOYSA-N
XLogP4.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569005
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
(2R)-N-(4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 94821286
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90568416
N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 71801817

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90568985) is N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCSCC2CN2CCCCC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is ZHKAPXSANALFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3OS/c1-22(2,3)18-8-10-19(11-9-18)23-21(26)25-14-7-15-27-17-20(25)16-24-12-5-4-6-13-24/h8-11,20H,4-7,12-17H2,1-3H3,(H,23,26).
What are the key properties of N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 389.61 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90568985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).