N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide

C18H24ClN5O2 — CID 25267090

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(c3ncccc3Cl)CC2)no1
InChIInChI=1S/C18H24ClN5O2/c1-18(2,3)14-12-15(22-26-14)21-17(25)24-9-5-8-23(10-11-24)16-13(19)6-4-7-20-16/h4,6-7,12H,5,8-11H2,1-3H3,(H,21,22,25)
InChIKeyMIMRUIRWTSIEGK-UHFFFAOYSA-N
MW377.88 g/mol
LogP3.76
Rot. Bonds2

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide (PubChem CID 25267090) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide
PubChem CID25267090
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(c3ncccc3Cl)CC2)no1
InChIInChI=1S/C18H24ClN5O2/c1-18(2,3)14-12-15(22-26-14)21-17(25)24-9-5-8-23(10-11-24)16-13(19)6-4-7-20-16/h4,6-7,12H,5,8-11H2,1-3H3,(H,21,22,25)
InChIKeyMIMRUIRWTSIEGK-UHFFFAOYSA-N
XLogP3.76
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide (CID 25267090) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1cc(NC(=O)N2CCCN(c3ncccc3Cl)CC2)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MIMRUIRWTSIEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-18(2,3)14-12-15(22-26-14)21-17(25)24-9-5-8-23(10-11-24)16-13(19)6-4-7-20-16/h4,6-7,12H,5,8-11H2,1-3H3,(H,21,22,25).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide has a molecular weight of 377.88 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 25267090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).