2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

C25H28N4O3S — CID 133079773

IUPAC2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(Cc1cncs1)CCCCCCCN2C(=O)c1cccnc1
InChIInChI=1S/C25H28N4O3S/c30-24(20-7-6-10-26-14-20)29-12-5-3-1-2-4-11-28(17-22-15-27-18-33-22)16-21-13-19(25(31)32)8-9-23(21)29/h6-10,13-15,18H,1-5,11-12,16-17H2,(H,31,32)
InChIKeyPFBWOABEALEVLK-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.85
Rot. Bonds4

About 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (PubChem CID 133079773) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.

Molecular Properties

Compound Name2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
PubChem CID133079773
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(Cc1cncs1)CCCCCCCN2C(=O)c1cccnc1
InChIInChI=1S/C25H28N4O3S/c30-24(20-7-6-10-26-14-20)29-12-5-3-1-2-4-11-28(17-22-15-27-18-33-22)16-21-13-19(25(31)32)8-9-23(21)29/h6-10,13-15,18H,1-5,11-12,16-17H2,(H,31,32)
InChIKeyPFBWOABEALEVLK-UHFFFAOYSA-N
XLogP4.85
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 133078438
10-[(3-methylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 133078410
2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 133078512
1-[1-(pyridine-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 110737710
1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110069553
N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995300
2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110069546
N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995356
N-[1-(pyridine-3-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylpropanamide
CID 110303760
2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995344
N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995332
2-acetyl-N-(3-chlorophenyl)-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110075812

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The IUPAC name of 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (CID 133079773) is 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.
What is the SMILES notation for 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The canonical SMILES for 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is O=C(O)c1ccc2c(c1)CN(Cc1cncs1)CCCCCCCN2C(=O)c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
The InChIKey is PFBWOABEALEVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-24(20-7-6-10-26-14-20)29-12-5-3-1-2-4-11-28(17-22-15-27-18-33-22)16-21-13-19(25(31)32)8-9-23(21)29/h6-10,13-15,18H,1-5,11-12,16-17H2,(H,31,32).
What are the key properties of 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?
2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid has a molecular weight of 464.59 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonyl)-10-(1,3-thiazol-5-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is sourced from PubChem (CID 133079773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).