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

C28H30N6O2S — CID 118061044

IUPAC5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESCN(C)[C@H]1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)C1
InChIInChI=1S/C28H30N6O2S/c1-33(2)23-13-14-34(17-23)16-18-7-9-20(10-8-18)26(36)32-27-24(25(29)35)31-28(37-27)30-22-12-11-19-5-3-4-6-21(19)15-22/h3-12,15,23H,13-14,16-17H2,1-2H3,(H2,29,35)(H,30,31)(H,32,36)/t23-/m0/s1
InChIKeyNQDLGVGBZZVLHJ-QHCPKHFHSA-N
MW514.66 g/mol
LogP4.53
Rot. Bonds8

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

5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 118061044) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID118061044
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC Name5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESCN(C)[C@H]1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)C1
InChIInChI=1S/C28H30N6O2S/c1-33(2)23-13-14-34(17-23)16-18-7-9-20(10-8-18)26(36)32-27-24(25(29)35)31-28(37-27)30-22-12-11-19-5-3-4-6-21(19)15-22/h3-12,15,23H,13-14,16-17H2,1-2H3,(H2,29,35)(H,30,31)(H,32,36)/t23-/m0/s1
InChIKeyNQDLGVGBZZVLHJ-QHCPKHFHSA-N
XLogP4.53
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (CID 118061044) is 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is CN(C)[C@H]1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)C1.
What is the InChIKey of 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is NQDLGVGBZZVLHJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-33(2)23-13-14-34(17-23)16-18-7-9-20(10-8-18)26(36)32-27-24(25(29)35)31-28(37-27)30-22-12-11-19-5-3-4-6-21(19)15-22/h3-12,15,23H,13-14,16-17H2,1-2H3,(H2,29,35)(H,30,31)(H,32,36)/t23-/m0/s1.
What are the key properties of 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118061044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).