N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

C19H28ClN3O2S — CID 90569005

IUPACN-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C19H28ClN3O2S/c1-25-18-7-6-15(20)12-17(18)21-19(24)23-10-5-11-26-14-16(23)13-22-8-3-2-4-9-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,21,24)
InChIKeyGKTPALYUYCLETF-UHFFFAOYSA-N
MW397.97 g/mol
LogP4.17
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90569005) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90569005
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C19H28ClN3O2S/c1-25-18-7-6-15(20)12-17(18)21-19(24)23-10-5-11-26-14-16(23)13-22-8-3-2-4-9-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,21,24)
InChIKeyGKTPALYUYCLETF-UHFFFAOYSA-N
XLogP4.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
(2S,4S)-N-(5-chloro-2-methoxyphenyl)-2-ethyl-4-hydroxypiperidine-1-carboxamide
CID 137334290
N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 71801817
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
N-(5-chloro-2-methoxyphenyl)-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 60563453
(3R)-N-(5-chloro-2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 97435778
N-(5-chloro-2-methoxyphenyl)-4-(methoxymethyl)piperidine-1-carboxamide
CID 121091740

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90569005) is N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is COc1ccc(Cl)cc1NC(=O)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is GKTPALYUYCLETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2S/c1-25-18-7-6-15(20)12-17(18)21-19(24)23-10-5-11-26-14-16(23)13-22-8-3-2-4-9-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,21,24).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 397.97 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90569005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).