N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide

C17H21IN4OS — CID 3802510

IUPACN-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(=O)Nc3ccccc3I)CC2)cs1
InChIInChI=1S/C17H21IN4OS/c1-13-19-14(12-24-13)11-21-7-4-8-22(10-9-21)17(23)20-16-6-3-2-5-15(16)18/h2-3,5-6,12H,4,7-11H2,1H3,(H,20,23)
InChIKeyHFSGNUQYBNSCOH-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.80
Rot. Bonds3

About N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide

N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 3802510) has the molecular formula C17H21IN4OS and a molecular weight of 456.35 g/mol. Its IUPAC name is N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID3802510
Molecular FormulaC17H21IN4OS
Molecular Weight456.35 g/mol
Exact Mass456.05
IUPAC NameN-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(=O)Nc3ccccc3I)CC2)cs1
InChIInChI=1S/C17H21IN4OS/c1-13-19-14(12-24-13)11-21-7-4-8-22(10-9-21)17(23)20-16-6-3-2-5-15(16)18/h2-3,5-6,12H,4,7-11H2,1H3,(H,20,23)
InChIKeyHFSGNUQYBNSCOH-UHFFFAOYSA-N
XLogP3.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide (CID 3802510) is N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide is Cc1nc(CN2CCCN(C(=O)Nc3ccccc3I)CC2)cs1.
What is the InChIKey of N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HFSGNUQYBNSCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN4OS/c1-13-19-14(12-24-13)11-21-7-4-8-22(10-9-21)17(23)20-16-6-3-2-5-15(16)18/h2-3,5-6,12H,4,7-11H2,1H3,(H,20,23).
What are the key properties of N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 456.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3802510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).