2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide

C18H16F2N6O2S — CID 159332936

IUPAC2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide
SMILESCn1nnnc1C1=C(OCc2csc(NC(=O)C(C)(F)F)n2)Cc2ccccc21
InChIInChI=1S/C18H16F2N6O2S/c1-18(19,20)16(27)22-17-21-11(9-29-17)8-28-13-7-10-5-3-4-6-12(10)14(13)15-23-24-25-26(15)2/h3-6,9H,7-8H2,1-2H3,(H,21,22,27)
InChIKeyXDJQXXQOWOLCTG-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.79
Rot. Bonds6

About 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide

2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 159332936) has the molecular formula C18H16F2N6O2S and a molecular weight of 418.43 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide
PubChem CID159332936
Molecular FormulaC18H16F2N6O2S
Molecular Weight418.43 g/mol
Exact Mass418.10
IUPAC Name2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide
SMILESCn1nnnc1C1=C(OCc2csc(NC(=O)C(C)(F)F)n2)Cc2ccccc21
InChIInChI=1S/C18H16F2N6O2S/c1-18(19,20)16(27)22-17-21-11(9-29-17)8-28-13-7-10-5-3-4-6-12(10)14(13)15-23-24-25-26(15)2/h3-6,9H,7-8H2,1-2H3,(H,21,22,27)
InChIKeyXDJQXXQOWOLCTG-UHFFFAOYSA-N
XLogP2.79
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
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N-[4-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-1,3-thiazol-2-yl]pentanamide
CID 138577089
tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate
CID 86647360
N-[4-[(2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 47137996
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41227760
2,2,2-trifluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19226274
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 66547557
ethyl N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16883899
2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
CID 53483290
phenyl N-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]carbamate
CID 86622750
[4-(methoxymethyl)-1,3-thiazol-2-yl]carbamic acid
CID 87285914

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide (CID 159332936) is 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide is Cn1nnnc1C1=C(OCc2csc(NC(=O)C(C)(F)F)n2)Cc2ccccc21.
What is the InChIKey of 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is XDJQXXQOWOLCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O2S/c1-18(19,20)16(27)22-17-21-11(9-29-17)8-28-13-7-10-5-3-4-6-12(10)14(13)15-23-24-25-26(15)2/h3-6,9H,7-8H2,1-2H3,(H,21,22,27).
What are the key properties of 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide?
2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 418.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-[[3-(1-methyltetrazol-5-yl)-1H-inden-2-yl]oxymethyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 159332936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).