(3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide

C19H27N5O2S — CID 96542189

IUPAC(3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](NC(=O)Cn2c(C)cc(-c3csc(C)n3)c2C)C1
InChIInChI=1S/C19H27N5O2S/c1-5-20-19(26)23-7-6-15(9-23)22-18(25)10-24-12(2)8-16(13(24)3)17-11-27-14(4)21-17/h8,11,15H,5-7,9-10H2,1-4H3,(H,20,26)(H,22,25)/t15-/m0/s1
InChIKeyQXEXCAFBGBYHDL-HNNXBMFYSA-N
MW389.53 g/mol
LogP2.46
Rot. Bonds5

About (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide

(3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide (PubChem CID 96542189) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide
PubChem CID96542189
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name(3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](NC(=O)Cn2c(C)cc(-c3csc(C)n3)c2C)C1
InChIInChI=1S/C19H27N5O2S/c1-5-20-19(26)23-7-6-15(9-23)22-18(25)10-24-12(2)8-16(13(24)3)17-11-27-14(4)21-17/h8,11,15H,5-7,9-10H2,1-4H3,(H,20,26)(H,22,25)/t15-/m0/s1
InChIKeyQXEXCAFBGBYHDL-HNNXBMFYSA-N
XLogP2.46
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide (CID 96542189) is (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide is CCNC(=O)N1CC[C@H](NC(=O)Cn2c(C)cc(-c3csc(C)n3)c2C)C1.
What is the InChIKey of (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide?
The InChIKey is QXEXCAFBGBYHDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-5-20-19(26)23-7-6-15(9-23)22-18(25)10-24-12(2)8-16(13(24)3)17-11-27-14(4)21-17/h8,11,15H,5-7,9-10H2,1-4H3,(H,20,26)(H,22,25)/t15-/m0/s1.
What are the key properties of (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide?
(3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide has a molecular weight of 389.53 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetyl]amino]-N-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 96542189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).