N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide

C19H14F3N5OS2 — CID 25138104

IUPACN-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3N5OS2/c20-19(21,22)12-3-1-2-11(8-12)17(28)27-18-24-9-13(30-18)4-6-23-16-15-14(5-7-29-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H,24,27,28)
InChIKeyMRNNDSLOABKQKF-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.07
Rot. Bonds6

About N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 25138104) has the molecular formula C19H14F3N5OS2 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID25138104
Molecular FormulaC19H14F3N5OS2
Molecular Weight449.48 g/mol
Exact Mass449.06
IUPAC NameN-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3N5OS2/c20-19(21,22)12-3-1-2-11(8-12)17(28)27-18-24-9-13(30-18)4-6-23-16-15-14(5-7-29-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H,24,27,28)
InChIKeyMRNNDSLOABKQKF-UHFFFAOYSA-N
XLogP5.07
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide (CID 25138104) is N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is MRNNDSLOABKQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5OS2/c20-19(21,22)12-3-1-2-11(8-12)17(28)27-18-24-9-13(30-18)4-6-23-16-15-14(5-7-29-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H,24,27,28).
What are the key properties of N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 449.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25138104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).