N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide

C23H24Cl2N4O2 — CID 70802854

IUPACN-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCc1ncc(-c2ccc(N3CCCN(C(=O)NCc4ccc(Cl)c(Cl)c4)CC3)cc2)o1
InChIInChI=1S/C23H24Cl2N4O2/c1-16-26-15-22(31-16)18-4-6-19(7-5-18)28-9-2-10-29(12-11-28)23(30)27-14-17-3-8-20(24)21(25)13-17/h3-8,13,15H,2,9-12,14H2,1H3,(H,27,30)
InChIKeyOJOWHSFUKBDKLZ-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.38
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 70802854) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID70802854
Molecular FormulaC23H24Cl2N4O2
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCc1ncc(-c2ccc(N3CCCN(C(=O)NCc4ccc(Cl)c(Cl)c4)CC3)cc2)o1
InChIInChI=1S/C23H24Cl2N4O2/c1-16-26-15-22(31-16)18-4-6-19(7-5-18)28-9-2-10-29(12-11-28)23(30)27-14-17-3-8-20(24)21(25)13-17/h3-8,13,15H,2,9-12,14H2,1H3,(H,27,30)
InChIKeyOJOWHSFUKBDKLZ-UHFFFAOYSA-N
XLogP5.38
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 70802989
N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 70802653
4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide
CID 55589473
N-[(4-morpholin-4-ylphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86831395
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(3-pyridin-2-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 70802994
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide (CID 70802854) is N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide is Cc1ncc(-c2ccc(N3CCCN(C(=O)NCc4ccc(Cl)c(Cl)c4)CC3)cc2)o1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is OJOWHSFUKBDKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c1-16-26-15-22(31-16)18-4-6-19(7-5-18)28-9-2-10-29(12-11-28)23(30)27-14-17-3-8-20(24)21(25)13-17/h3-8,13,15H,2,9-12,14H2,1H3,(H,27,30).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 459.38 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 70802854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).