3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C26H26N6O2S — CID 123896340

IUPAC3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCN1CCc2nc(NC(=O)c3cccc(C(NC(=O)Nc4ccc(C#N)cc4)C4CC4)c3)sc2C1
InChIInChI=1S/C26H26N6O2S/c1-32-12-11-21-22(15-32)35-26(29-21)31-24(33)19-4-2-3-18(13-19)23(17-7-8-17)30-25(34)28-20-9-5-16(14-27)6-10-20/h2-6,9-10,13,17,23H,7-8,11-12,15H2,1H3,(H2,28,30,34)(H,29,31,33)
InChIKeyDKOSLIJIIDUUGR-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.53
Rot. Bonds6

About 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 123896340) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
PubChem CID123896340
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCN1CCc2nc(NC(=O)c3cccc(C(NC(=O)Nc4ccc(C#N)cc4)C4CC4)c3)sc2C1
InChIInChI=1S/C26H26N6O2S/c1-32-12-11-21-22(15-32)35-26(29-21)31-24(33)19-4-2-3-18(13-19)23(17-7-8-17)30-25(34)28-20-9-5-16(14-27)6-10-20/h2-6,9-10,13,17,23H,7-8,11-12,15H2,1H3,(H2,28,30,34)(H,29,31,33)
InChIKeyDKOSLIJIIDUUGR-UHFFFAOYSA-N
XLogP4.53
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56598573
N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide
CID 88561615
4-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;hydrochloride
CID 44826980
(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
3-bromo-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 27421670
3-(dimethylamino)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 31617960
2-methyl-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 88561541
3-chloro-N-[hydroxy-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide
CID 123332971
3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 87428979
3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56597593
2-amino-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-benzothiazole-6-carboxamide
CID 110451736
3-chloro-4-methoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]propyl]benzamide
CID 56598969

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The IUPAC name of 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 123896340) is 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The canonical SMILES for 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is CN1CCc2nc(NC(=O)c3cccc(C(NC(=O)Nc4ccc(C#N)cc4)C4CC4)c3)sc2C1.
What is the InChIKey of 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The InChIKey is DKOSLIJIIDUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-32-12-11-21-22(15-32)35-26(29-21)31-24(33)19-4-2-3-18(13-19)23(17-7-8-17)30-25(34)28-20-9-5-16(14-27)6-10-20/h2-6,9-10,13,17,23H,7-8,11-12,15H2,1H3,(H2,28,30,34)(H,29,31,33).
What are the key properties of 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 486.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyanophenyl)carbamoylamino]-cyclopropylmethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 123896340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).