5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide

C23H23N7O2S — CID 89060896

IUPAC5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1nc(Nc2ccncc2)sc1NC(=O)c1ccc(NCCC2=CCNC=C2)cc1
InChIInChI=1S/C23H23N7O2S/c24-20(31)19-22(33-23(29-19)28-18-8-12-26-13-9-18)30-21(32)16-1-3-17(4-2-16)27-14-7-15-5-10-25-11-6-15/h1-6,8-10,12-13,25,27H,7,11,14H2,(H2,24,31)(H,30,32)(H,26,28,29)
InChIKeyDPKTVICVAQPBGF-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.48
Rot. Bonds9

About 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide

5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 89060896) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID89060896
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1nc(Nc2ccncc2)sc1NC(=O)c1ccc(NCCC2=CCNC=C2)cc1
InChIInChI=1S/C23H23N7O2S/c24-20(31)19-22(33-23(29-19)28-18-8-12-26-13-9-18)30-21(32)16-1-3-17(4-2-16)27-14-7-15-5-10-25-11-6-15/h1-6,8-10,12-13,25,27H,7,11,14H2,(H2,24,31)(H,30,32)(H,26,28,29)
InChIKeyDPKTVICVAQPBGF-UHFFFAOYSA-N
XLogP3.48
TPSA134.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide (CID 89060896) is 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide is NC(=O)c1nc(Nc2ccncc2)sc1NC(=O)c1ccc(NCCC2=CCNC=C2)cc1.
What is the InChIKey of 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is DPKTVICVAQPBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c24-20(31)19-22(33-23(29-19)28-18-8-12-26-13-9-18)30-21(32)16-1-3-17(4-2-16)27-14-7-15-5-10-25-11-6-15/h1-6,8-10,12-13,25,27H,7,11,14H2,(H2,24,31)(H,30,32)(H,26,28,29).
What are the key properties of 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide?
5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 3.48, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89060896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).