2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C23H28N4O4S — CID 17099185

IUPAC2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCC1CCN(c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28N4O4S/c1-14-9-11-26(12-10-14)17-8-7-15(13-18(17)27(30)31)22(29)25-23-20(21(24)28)16-5-3-2-4-6-19(16)32-23/h7-8,13-14H,2-6,9-12H2,1H3,(H2,24,28)(H,25,29)
InChIKeyZUNDETDMNROUAL-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.51
Rot. Bonds5

About 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 17099185) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID17099185
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCC1CCN(c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28N4O4S/c1-14-9-11-26(12-10-14)17-8-7-15(13-18(17)27(30)31)22(29)25-23-20(21(24)28)16-5-3-2-4-6-19(16)32-23/h7-8,13-14H,2-6,9-12H2,1H3,(H2,24,28)(H,25,29)
InChIKeyZUNDETDMNROUAL-UHFFFAOYSA-N
XLogP4.51
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
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

6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17274719
(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26020347
2-[(4-methoxy-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4527824
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42965164
2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850809
2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2294041
2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxamide
CID 25333334
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
ethyl 2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17314652
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274357
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 17099185) is 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CC1CCN(c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is ZUNDETDMNROUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-14-9-11-26(12-10-14)17-8-7-15(13-18(17)27(30)31)22(29)25-23-20(21(24)28)16-5-3-2-4-6-19(16)32-23/h7-8,13-14H,2-6,9-12H2,1H3,(H2,24,28)(H,25,29).
What are the key properties of 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 17099185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).