N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

C25H33N7O3S2 — CID 137452566

IUPACN-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)C(C)(C)NC2=O)=N1
InChIInChI=1S/C25H33N7O3S2/c1-14-6-7-16(28-14)21-15(25(2,3)31-23(21)35)10-19(33)27-11-20-29-18(13-36-20)24-30-17(12-37-24)22(34)26-8-9-32(4)5/h12-14H,6-11H2,1-5H3,(H,26,34)(H,27,33)(H,31,35)/t14-/m0/s1
InChIKeyLAOARNKHXQWPEQ-AWEZNQCLSA-N
MW543.72 g/mol
LogP2.39
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137452566) has the molecular formula C25H33N7O3S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID137452566
Molecular FormulaC25H33N7O3S2
Molecular Weight543.72 g/mol
Exact Mass543.21
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)C(C)(C)NC2=O)=N1
InChIInChI=1S/C25H33N7O3S2/c1-14-6-7-16(28-14)21-15(25(2,3)31-23(21)35)10-19(33)27-11-20-29-18(13-36-20)24-30-17(12-37-24)22(34)26-8-9-32(4)5/h12-14H,6-11H2,1-5H3,(H,26,34)(H,27,33)(H,31,35)/t14-/m0/s1
InChIKeyLAOARNKHXQWPEQ-AWEZNQCLSA-N
XLogP2.39
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (CID 137452566) is N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is C[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)C(C)(C)NC2=O)=N1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LAOARNKHXQWPEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H33N7O3S2/c1-14-6-7-16(28-14)21-15(25(2,3)31-23(21)35)10-19(33)27-11-20-29-18(13-36-20)24-30-17(12-37-24)22(34)26-8-9-32(4)5/h12-14H,6-11H2,1-5H3,(H,26,34)(H,27,33)(H,31,35)/t14-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 543.72 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[2-[[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137452566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).