N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

C16H18ClN5O3S — CID 86837096

IUPACN-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2)n1
InChIInChI=1S/C16H18ClN5O3S/c1-11-10-26-16(18-11)21-6-2-5-20(7-8-21)15(23)19-14-4-3-12(22(24)25)9-13(14)17/h3-4,9-10H,2,5-8H2,1H3,(H,19,23)
InChIKeySMAGEAWOAHMAPL-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.76
Rot. Bonds3

About N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 86837096) has the molecular formula C16H18ClN5O3S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID86837096
Molecular FormulaC16H18ClN5O3S
Molecular Weight395.87 g/mol
Exact Mass395.08
IUPAC NameN-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2)n1
InChIInChI=1S/C16H18ClN5O3S/c1-11-10-26-16(18-11)21-6-2-5-20(7-8-21)15(23)19-14-4-3-12(22(24)25)9-13(14)17/h3-4,9-10H,2,5-8H2,1H3,(H,19,23)
InChIKeySMAGEAWOAHMAPL-UHFFFAOYSA-N
XLogP3.76
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (CID 86837096) is N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is Cc1csc(N2CCCN(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2)n1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is SMAGEAWOAHMAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3S/c1-11-10-26-16(18-11)21-6-2-5-20(7-8-21)15(23)19-14-4-3-12(22(24)25)9-13(14)17/h3-4,9-10H,2,5-8H2,1H3,(H,19,23).
What are the key properties of N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 395.87 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86837096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).