5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride

C21H24ClN7O2S — CID 87521619

IUPAC5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NC(=O)c1nc(Nc2cccnc2)sc1NC(=O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C21H23N7O2S.ClH/c22-18(29)17-20(31-21(26-17)25-16-2-1-7-24-12-16)27-19(30)15-5-3-14(4-6-15)13-28-10-8-23-9-11-28;/h1-7,12,23H,8-11,13H2,(H2,22,29)(H,25,26)(H,27,30);1H
InChIKeyCLADFUKIYQRZJC-UHFFFAOYSA-N
MW473.99 g/mol
LogP2.46
Rot. Bonds7

About 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride

5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 87521619) has the molecular formula C21H24ClN7O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID87521619
Molecular FormulaC21H24ClN7O2S
Molecular Weight473.99 g/mol
Exact Mass473.14
IUPAC Name5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NC(=O)c1nc(Nc2cccnc2)sc1NC(=O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C21H23N7O2S.ClH/c22-18(29)17-20(31-21(26-17)25-16-2-1-7-24-12-16)27-19(30)15-5-3-14(4-6-15)13-28-10-8-23-9-11-28;/h1-7,12,23H,8-11,13H2,(H2,22,29)(H,25,26)(H,27,30);1H
InChIKeyCLADFUKIYQRZJC-UHFFFAOYSA-N
XLogP2.46
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride (CID 87521619) is 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NC(=O)c1nc(Nc2cccnc2)sc1NC(=O)c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is CLADFUKIYQRZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S.ClH/c22-18(29)17-20(31-21(26-17)25-16-2-1-7-24-12-16)27-19(30)15-5-3-14(4-6-15)13-28-10-8-23-9-11-28;/h1-7,12,23H,8-11,13H2,(H2,22,29)(H,25,26)(H,27,30);1H.
What are the key properties of 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride?
5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 473.99 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(piperazin-1-ylmethyl)benzoyl]amino]-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 87521619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).