3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide

C19H18F3N5O3S — CID 118721841

IUPAC3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCC(=O)NCC(F)(F)F)sc3c2)c1
InChIInChI=1S/C19H18F3N5O3S/c1-30-13-6-12(8-23-9-13)11-2-3-14-15(7-11)31-18(26-14)27-17(29)24-5-4-16(28)25-10-19(20,21)22/h2-3,6-9H,4-5,10H2,1H3,(H,25,28)(H2,24,26,27,29)
InChIKeyIIZVKFYZFQTGEB-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.56
Rot. Bonds7

About 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide

3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 118721841) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID118721841
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCC(=O)NCC(F)(F)F)sc3c2)c1
InChIInChI=1S/C19H18F3N5O3S/c1-30-13-6-12(8-23-9-13)11-2-3-14-15(7-11)31-18(26-14)27-17(29)24-5-4-16(28)25-10-19(20,21)22/h2-3,6-9H,4-5,10H2,1H3,(H,25,28)(H2,24,26,27,29)
InChIKeyIIZVKFYZFQTGEB-UHFFFAOYSA-N
XLogP3.56
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide (CID 118721841) is 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide is COc1cncc(-c2ccc3nc(NC(=O)NCCC(=O)NCC(F)(F)F)sc3c2)c1.
What is the InChIKey of 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is IIZVKFYZFQTGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-30-13-6-12(8-23-9-13)11-2-3-14-15(7-11)31-18(26-14)27-17(29)24-5-4-16(28)25-10-19(20,21)22/h2-3,6-9H,4-5,10H2,1H3,(H,25,28)(H2,24,26,27,29).
What are the key properties of 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide?
3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 453.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 118721841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).