5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

C27H28N6O2S — CID 72550854

IUPAC5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C27H28N6O2S/c1-32-12-14-33(15-13-32)17-18-6-8-20(9-7-18)25(35)31-26-23(24(28)34)30-27(36-26)29-22-11-10-19-4-2-3-5-21(19)16-22/h2-11,16H,12-15,17H2,1H3,(H2,28,34)(H,29,30)(H,31,35)
InChIKeyDLCDLTNFAGTBSG-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.14
Rot. Bonds7

About 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 72550854) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID72550854
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C27H28N6O2S/c1-32-12-14-33(15-13-32)17-18-6-8-20(9-7-18)25(35)31-26-23(24(28)34)30-27(36-26)29-22-11-10-19-4-2-3-5-21(19)16-22/h2-11,16H,12-15,17H2,1H3,(H2,28,34)(H,29,30)(H,31,35)
InChIKeyDLCDLTNFAGTBSG-UHFFFAOYSA-N
XLogP4.14
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (CID 72550854) is 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is CN1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is DLCDLTNFAGTBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-32-12-14-33(15-13-32)17-18-6-8-20(9-7-18)25(35)31-26-23(24(28)34)30-27(36-26)29-22-11-10-19-4-2-3-5-21(19)16-22/h2-11,16H,12-15,17H2,1H3,(H2,28,34)(H,29,30)(H,31,35).
What are the key properties of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72550854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).