[4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate

C25H30F3N4O5S+ — CID 123444087

IUPAC[4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate
SMILESCCC(C)c1c2nc(NC(=O)c3cc(C(F)(F)F)ccc3OC[C@H](C)O)sc2cc[n+]1COC(=O)N(C)C
InChIInChI=1S/C25H29F3N4O5S/c1-6-14(2)21-20-19(9-10-32(21)13-37-24(35)31(4)5)38-23(29-20)30-22(34)17-11-16(25(26,27)28)7-8-18(17)36-12-15(3)33/h7-11,14-15,33H,6,12-13H2,1-5H3/p+1/t14?,15-/m0/s1
InChIKeyWITGWHZEGPGOFL-LOACHALJSA-O
MW555.60 g/mol
LogP4.78
Rot. Bonds9

About [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate

[4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate (PubChem CID 123444087) has the molecular formula C25H30F3N4O5S+ and a molecular weight of 555.60 g/mol. Its IUPAC name is [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate
PubChem CID123444087
Molecular FormulaC25H30F3N4O5S+
Molecular Weight555.60 g/mol
Exact Mass555.19
IUPAC Name[4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate
SMILESCCC(C)c1c2nc(NC(=O)c3cc(C(F)(F)F)ccc3OC[C@H](C)O)sc2cc[n+]1COC(=O)N(C)C
InChIInChI=1S/C25H29F3N4O5S/c1-6-14(2)21-20-19(9-10-32(21)13-37-24(35)31(4)5)38-23(29-20)30-22(34)17-11-16(25(26,27)28)7-8-18(17)36-12-15(3)33/h7-11,14-15,33H,6,12-13H2,1-5H3/p+1/t14?,15-/m0/s1
InChIKeyWITGWHZEGPGOFL-LOACHALJSA-O
XLogP4.78
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate with MolForge

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Related Compounds

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CID 49838750
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CID 53240492
CID 53241706
CID 53241706
CID 53241823
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CID 53241927
CID 53241927
CID 53241931
CID 53241931
CID 53242023
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CID 54767300
CID 54767300

Frequently Asked Questions

What is the IUPAC name of [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate (CID 123444087) is [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate is CCC(C)c1c2nc(NC(=O)c3cc(C(F)(F)F)ccc3OC[C@H](C)O)sc2cc[n+]1COC(=O)N(C)C.
What is the InChIKey of [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate?
The InChIKey is WITGWHZEGPGOFL-LOACHALJSA-O. The full InChI is InChI=1S/C25H29F3N4O5S/c1-6-14(2)21-20-19(9-10-32(21)13-37-24(35)31(4)5)38-23(29-20)30-22(34)17-11-16(25(26,27)28)7-8-18(17)36-12-15(3)33/h7-11,14-15,33H,6,12-13H2,1-5H3/p+1/t14?,15-/m0/s1.
What are the key properties of [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate?
[4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate has a molecular weight of 555.60 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 123444087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).