5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide

C24H25N7O2S2 — CID 118061694

IUPAC5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2cc(C(=O)Nc3sc(Nc4cccc5ncccc45)nc3C(N)=O)cs2)CC1
InChIInChI=1S/C24H25N7O2S2/c1-30-8-10-31(11-9-30)13-16-12-15(14-34-16)22(33)29-23-20(21(25)32)28-24(35-23)27-19-6-2-5-18-17(19)4-3-7-26-18/h2-7,12,14H,8-11,13H2,1H3,(H2,25,32)(H,27,28)(H,29,33)
InChIKeyDYYGSMLZXIIPEA-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.60
Rot. Bonds7

About 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide

5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 118061694) has the molecular formula C24H25N7O2S2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID118061694
Molecular FormulaC24H25N7O2S2
Molecular Weight507.65 g/mol
Exact Mass507.15
IUPAC Name5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2cc(C(=O)Nc3sc(Nc4cccc5ncccc45)nc3C(N)=O)cs2)CC1
InChIInChI=1S/C24H25N7O2S2/c1-30-8-10-31(11-9-30)13-16-12-15(14-34-16)22(33)29-23-20(21(25)32)28-24(35-23)27-19-6-2-5-18-17(19)4-3-7-26-18/h2-7,12,14H,8-11,13H2,1H3,(H2,25,32)(H,27,28)(H,29,33)
InChIKeyDYYGSMLZXIIPEA-UHFFFAOYSA-N
XLogP3.60
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide (CID 118061694) is 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide is CN1CCN(Cc2cc(C(=O)Nc3sc(Nc4cccc5ncccc45)nc3C(N)=O)cs2)CC1.
What is the InChIKey of 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is DYYGSMLZXIIPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S2/c1-30-8-10-31(11-9-30)13-16-12-15(14-34-16)22(33)29-23-20(21(25)32)28-24(35-23)27-19-6-2-5-18-17(19)4-3-7-26-18/h2-7,12,14H,8-11,13H2,1H3,(H2,25,32)(H,27,28)(H,29,33).
What are the key properties of 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide?
5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118061694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).