N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide

C18H18ClN5OS — CID 53010844

IUPACN-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C18H18ClN5OS/c19-13-5-1-2-6-14(13)21-17(25)23-9-4-10-24(12-11-23)18-22-15-7-3-8-20-16(15)26-18/h1-3,5-8H,4,9-12H2,(H,21,25)
InChIKeyMZWIBUNEKCABNL-UHFFFAOYSA-N
MW387.90 g/mol
LogP4.09
Rot. Bonds2

About N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide

N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 53010844) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID53010844
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC NameN-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C18H18ClN5OS/c19-13-5-1-2-6-14(13)21-17(25)23-9-4-10-24(12-11-23)18-22-15-7-3-8-20-16(15)26-18/h1-3,5-8H,4,9-12H2,(H,21,25)
InChIKeyMZWIBUNEKCABNL-UHFFFAOYSA-N
XLogP4.09
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide (CID 53010844) is N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1Cl)N1CCCN(c2nc3cccnc3s2)CC1.
What is the InChIKey of N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is MZWIBUNEKCABNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c19-13-5-1-2-6-14(13)21-17(25)23-9-4-10-24(12-11-23)18-22-15-7-3-8-20-16(15)26-18/h1-3,5-8H,4,9-12H2,(H,21,25).
What are the key properties of N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide?
N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 387.90 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53010844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).