N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide

C20H26N4OS — CID 87007748

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)N1CCCSCC1
InChIInChI=1S/C20H26N4OS/c25-20(23-10-5-12-26-13-11-23)22-18-8-4-9-19-17(18)14-21-24(19)15-16-6-2-1-3-7-16/h1-3,6-7,14,18H,4-5,8-13,15H2,(H,22,25)
InChIKeyLMKWLDAWWLMJIG-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.46
Rot. Bonds3

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide (PubChem CID 87007748) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide
PubChem CID87007748
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)N1CCCSCC1
InChIInChI=1S/C20H26N4OS/c25-20(23-10-5-12-26-13-11-23)22-18-8-4-9-19-17(18)14-21-24(19)15-16-6-2-1-3-7-16/h1-3,6-7,14,18H,4-5,8-13,15H2,(H,22,25)
InChIKeyLMKWLDAWWLMJIG-UHFFFAOYSA-N
XLogP3.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
1-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methylphenyl)urea
CID 51939747
1-benzyl-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropane-1-carboxamide
CID 167862011
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
tert-butyl N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]azetidin-3-yl]carbamate
CID 167820413
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110892499
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide
CID 167756240
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-5-carboxamide
CID 94241603
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide (CID 87007748) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide is O=C(NC1CCCc2c1cnn2Cc1ccccc1)N1CCCSCC1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide?
The InChIKey is LMKWLDAWWLMJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c25-20(23-10-5-12-26-13-11-23)22-18-8-4-9-19-17(18)14-21-24(19)15-16-6-2-1-3-7-16/h1-3,6-7,14,18H,4-5,8-13,15H2,(H,22,25).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 87007748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).