4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

C29H30F3N7O3S — CID 142736778

IUPAC4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4s3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N7O3S/c1-3-38-10-12-39(13-11-38)17-18-4-5-19(14-22(18)29(30,31)32)35-27(41)37-28-36-23-7-6-20(16-25(23)43-28)42-21-8-9-34-24(15-21)26(40)33-2/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,33,40)(H2,35,36,37,41)
InChIKeySQQPRORGDVPLSI-UHFFFAOYSA-N
MW613.67 g/mol
LogP5.64
Rot. Bonds8

About 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 142736778) has the molecular formula C29H30F3N7O3S and a molecular weight of 613.67 g/mol. Its IUPAC name is 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID142736778
Molecular FormulaC29H30F3N7O3S
Molecular Weight613.67 g/mol
Exact Mass613.21
IUPAC Name4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4s3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N7O3S/c1-3-38-10-12-39(13-11-38)17-18-4-5-19(14-22(18)29(30,31)32)35-27(41)37-28-36-23-7-6-20(16-25(23)43-28)42-21-8-9-34-24(15-21)26(40)33-2/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,33,40)(H2,35,36,37,41)
InChIKeySQQPRORGDVPLSI-UHFFFAOYSA-N
XLogP5.64
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 142736778) is 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)Nc3nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4s3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is SQQPRORGDVPLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3S/c1-3-38-10-12-39(13-11-38)17-18-4-5-19(14-22(18)29(30,31)32)35-27(41)37-28-36-23-7-6-20(16-25(23)43-28)42-21-8-9-34-24(15-21)26(40)33-2/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,33,40)(H2,35,36,37,41).
What are the key properties of 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 613.67 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 142736778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).