4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide

C19H25N5O3S — CID 133272250

IUPAC4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1csc(N2CCCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H25N5O3S/c1-13(2)20-18(25)15-5-6-16(17(11-15)24(26)27)22-7-4-8-23(10-9-22)19-21-14(3)12-28-19/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,25)
InChIKeyMZYVTGJHVPAUME-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.21
Rot. Bonds5

About 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide

4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133272250) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133272250
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1csc(N2CCCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H25N5O3S/c1-13(2)20-18(25)15-5-6-16(17(11-15)24(26)27)22-7-4-8-23(10-9-22)19-21-14(3)12-28-19/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,25)
InChIKeyMZYVTGJHVPAUME-UHFFFAOYSA-N
XLogP3.21
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30019503
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133359607
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133281421
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273082
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide (CID 133272250) is 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide is Cc1csc(N2CCCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is MZYVTGJHVPAUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-13(2)20-18(25)15-5-6-16(17(11-15)24(26)27)22-7-4-8-23(10-9-22)19-21-14(3)12-28-19/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,25).
What are the key properties of 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide?
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 403.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133272250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).