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

C27H25F3N6O4S — CID 142736776

IUPACN-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)sc3c2)ccn1
InChIInChI=1S/C27H25F3N6O4S/c1-31-24(37)22-13-19(6-7-32-22)40-18-4-5-21-23(14-18)41-26(34-21)35-25(38)33-17-3-2-16(20(12-17)27(28,29)30)15-36-8-10-39-11-9-36/h2-7,12-14H,8-11,15H2,1H3,(H,31,37)(H2,33,34,35,38)
InChIKeyFTEYGPYUYGUTHW-UHFFFAOYSA-N
MW586.60 g/mol
LogP5.34
Rot. Bonds7

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

N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (PubChem CID 142736776) has the molecular formula C27H25F3N6O4S and a molecular weight of 586.60 g/mol. Its IUPAC name is N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
PubChem CID142736776
Molecular FormulaC27H25F3N6O4S
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC NameN-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)sc3c2)ccn1
InChIInChI=1S/C27H25F3N6O4S/c1-31-24(37)22-13-19(6-7-32-22)40-18-4-5-21-23(14-18)41-26(34-21)35-25(38)33-17-3-2-16(20(12-17)27(28,29)30)15-36-8-10-39-11-9-36/h2-7,12-14H,8-11,15H2,1H3,(H,31,37)(H2,33,34,35,38)
InChIKeyFTEYGPYUYGUTHW-UHFFFAOYSA-N
XLogP5.34
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (CID 142736776) is N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)sc3c2)ccn1.
What is the InChIKey of N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The InChIKey is FTEYGPYUYGUTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4S/c1-31-24(37)22-13-19(6-7-32-22)40-18-4-5-21-23(14-18)41-26(34-21)35-25(38)33-17-3-2-16(20(12-17)27(28,29)30)15-36-8-10-39-11-9-36/h2-7,12-14H,8-11,15H2,1H3,(H,31,37)(H2,33,34,35,38).
What are the key properties of N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 142736776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).