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

C18H24N4OS — CID 154837725

IUPACN-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(=O)Nc3ccccc3C)CC2)cs1
InChIInChI=1S/C18H24N4OS/c1-14-6-3-4-7-17(14)20-18(23)22-9-5-8-21(10-11-22)12-16-13-24-15(2)19-16/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,20,23)
InChIKeyBYPNSEAIVGHKLY-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.50
Rot. Bonds3

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

N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 154837725) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID154837725
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(=O)Nc3ccccc3C)CC2)cs1
InChIInChI=1S/C18H24N4OS/c1-14-6-3-4-7-17(14)20-18(23)22-9-5-8-21(10-11-22)12-16-13-24-15(2)19-16/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,20,23)
InChIKeyBYPNSEAIVGHKLY-UHFFFAOYSA-N
XLogP3.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 154837717
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55698122
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 112825394
N-cyclopentyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 38204358
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
CID 3841398
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
N-(2,2-dimethylpropyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 110747501
(1-benzoylpiperidin-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23823635
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide (CID 154837725) is N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide is Cc1nc(CN2CCCN(C(=O)Nc3ccccc3C)CC2)cs1.
What is the InChIKey of N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BYPNSEAIVGHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14-6-3-4-7-17(14)20-18(23)22-9-5-8-21(10-11-22)12-16-13-24-15(2)19-16/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,20,23).
What are the key properties of N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 154837725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).