N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide

C22H23N3O4S — CID 22467406

IUPACN-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
SMILESO=C(NCc1cc2ccccc2s1)c1cc([N+](=O)[O-])ccc1NC1CCC(O)CC1
InChIInChI=1S/C22H23N3O4S/c26-17-8-5-15(6-9-17)24-20-10-7-16(25(28)29)12-19(20)22(27)23-13-18-11-14-3-1-2-4-21(14)30-18/h1-4,7,10-12,15,17,24,26H,5-6,8-9,13H2,(H,23,27)
InChIKeyJNWVTLYKWOKENV-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.45
Rot. Bonds6

About N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide

N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide (PubChem CID 22467406) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
PubChem CID22467406
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
SMILESO=C(NCc1cc2ccccc2s1)c1cc([N+](=O)[O-])ccc1NC1CCC(O)CC1
InChIInChI=1S/C22H23N3O4S/c26-17-8-5-15(6-9-17)24-20-10-7-16(25(28)29)12-19(20)22(27)23-13-18-11-14-3-1-2-4-21(14)30-18/h1-4,7,10-12,15,17,24,26H,5-6,8-9,13H2,(H,23,27)
InChIKeyJNWVTLYKWOKENV-UHFFFAOYSA-N
XLogP4.45
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylamino)-N-(naphthalen-1-ylmethyl)-5-nitrobenzamide
CID 70067874
2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249
N-[(4-carbamoylphenyl)methyl]-2-(cyclopentylamino)-5-nitrobenzamide
CID 22467377
N-(4-hydroxycyclohexyl)-2-(methylamino)-5-nitrobenzamide
CID 60656170
[2-(cyclohexylamino)-5-nitrophenyl]-phenylmethanone
CID 624667
2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide
CID 22467514
4-(2-chloro-5-nitroanilino)cyclohexan-1-ol
CID 106593945
2-(cyclohexylamino)-5-nitro-N-(4-nitrophenyl)benzamide
CID 3695480
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
N-(4-hydroxycyclohexyl)-2-iodo-5-nitrobenzamide
CID 43317546
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110956
2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide
CID 24532528

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide (CID 22467406) is N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide is O=C(NCc1cc2ccccc2s1)c1cc([N+](=O)[O-])ccc1NC1CCC(O)CC1.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide?
The InChIKey is JNWVTLYKWOKENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-17-8-5-15(6-9-17)24-20-10-7-16(25(28)29)12-19(20)22(27)23-13-18-11-14-3-1-2-4-21(14)30-18/h1-4,7,10-12,15,17,24,26H,5-6,8-9,13H2,(H,23,27).
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide?
N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide has a molecular weight of 425.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide is sourced from PubChem (CID 22467406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).