4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide

C28H27F2N3O5S2 — CID 141483827

IUPAC4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC(F)F)c(C)c4OC)cc3s2)cc1
InChIInChI=1S/C28H27F2N3O5S2/c1-15-22(38-27(29)30)12-10-20(25(15)37-4)26(35)32-18-7-11-21-23(13-18)40-28(33-21)39-14-24(34)31-16(2)17-5-8-19(36-3)9-6-17/h5-13,16,27H,14H2,1-4H3,(H,31,34)(H,32,35)/t16-/m0/s1
InChIKeyZYICXSAFNKJGEG-INIZCTEOSA-N
MW587.67 g/mol
LogP6.45
Rot. Bonds11

About 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide

4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide (PubChem CID 141483827) has the molecular formula C28H27F2N3O5S2 and a molecular weight of 587.67 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
PubChem CID141483827
Molecular FormulaC28H27F2N3O5S2
Molecular Weight587.67 g/mol
Exact Mass587.14
IUPAC Name4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC(F)F)c(C)c4OC)cc3s2)cc1
InChIInChI=1S/C28H27F2N3O5S2/c1-15-22(38-27(29)30)12-10-20(25(15)37-4)26(35)32-18-7-11-21-23(13-18)40-28(33-21)39-14-24(34)31-16(2)17-5-8-19(36-3)9-6-17/h5-13,16,27H,14H2,1-4H3,(H,31,34)(H,32,35)/t16-/m0/s1
InChIKeyZYICXSAFNKJGEG-INIZCTEOSA-N
XLogP6.45
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?
The IUPAC name of 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide (CID 141483827) is 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?
The canonical SMILES for 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide is COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC(F)F)c(C)c4OC)cc3s2)cc1.
What is the InChIKey of 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?
The InChIKey is ZYICXSAFNKJGEG-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27F2N3O5S2/c1-15-22(38-27(29)30)12-10-20(25(15)37-4)26(35)32-18-7-11-21-23(13-18)40-28(33-21)39-14-24(34)31-16(2)17-5-8-19(36-3)9-6-17/h5-13,16,27H,14H2,1-4H3,(H,31,34)(H,32,35)/t16-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?
4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide has a molecular weight of 587.67 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide is sourced from PubChem (CID 141483827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).