N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C22H36N6OS — CID 118422396

IUPACN-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NC4NC=CS4)N3)CC2)CC1
InChIInChI=1S/C22H36N6OS/c1-17(2)26-12-7-18(8-13-26)27-10-4-11-28(15-14-27)20-6-3-5-19(24-20)21(29)25-22-23-9-16-30-22/h3,5-6,9,16-18,20,22-24H,4,7-8,10-15H2,1-2H3,(H,25,29)
InChIKeyZEBWGJZYZBKNAQ-UHFFFAOYSA-N
MW432.64 g/mol
LogP1.44
Rot. Bonds5

About N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422396) has the molecular formula C22H36N6OS and a molecular weight of 432.64 g/mol. Its IUPAC name is N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422396
Molecular FormulaC22H36N6OS
Molecular Weight432.64 g/mol
Exact Mass432.27
IUPAC NameN-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NC4NC=CS4)N3)CC2)CC1
InChIInChI=1S/C22H36N6OS/c1-17(2)26-12-7-18(8-13-26)27-10-4-11-28(15-14-27)20-6-3-5-19(24-20)21(29)25-22-23-9-16-30-22/h3,5-6,9,16-18,20,22-24H,4,7-8,10-15H2,1-2H3,(H,25,29)
InChIKeyZEBWGJZYZBKNAQ-UHFFFAOYSA-N
XLogP1.44
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422396) is N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NC4NC=CS4)N3)CC2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is ZEBWGJZYZBKNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6OS/c1-17(2)26-12-7-18(8-13-26)27-10-4-11-28(15-14-27)20-6-3-5-19(24-20)21(29)25-22-23-9-16-30-22/h3,5-6,9,16-18,20,22-24H,4,7-8,10-15H2,1-2H3,(H,25,29).
What are the key properties of N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 432.64 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,3-thiazol-2-yl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).