2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H20F3N5OS2 — CID 90024133

IUPAC2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESNC1=Nc2sc3c(c2CN1c1ccc2ncsc2c1)CCC(C(=O)NCCC(F)(F)F)C3
InChIInChI=1S/C21H20F3N5OS2/c22-21(23,24)5-6-26-18(30)11-1-3-13-14-9-29(20(25)28-19(14)32-16(13)7-11)12-2-4-15-17(8-12)31-10-27-15/h2,4,8,10-11H,1,3,5-7,9H2,(H2,25,28)(H,26,30)
InChIKeyLJFXPWGSDBWCPH-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.50
Rot. Bonds4

About 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90024133) has the molecular formula C21H20F3N5OS2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90024133
Molecular FormulaC21H20F3N5OS2
Molecular Weight479.55 g/mol
Exact Mass479.11
IUPAC Name2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESNC1=Nc2sc3c(c2CN1c1ccc2ncsc2c1)CCC(C(=O)NCCC(F)(F)F)C3
InChIInChI=1S/C21H20F3N5OS2/c22-21(23,24)5-6-26-18(30)11-1-3-13-14-9-29(20(25)28-19(14)32-16(13)7-11)12-2-4-15-17(8-12)31-10-27-15/h2,4,8,10-11H,1,3,5-7,9H2,(H2,25,28)(H,26,30)
InChIKeyLJFXPWGSDBWCPH-UHFFFAOYSA-N
XLogP4.50
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide; 2,2,2-trifluoroacetic acid
CID 11190304
2,2,2-trifluoroacetic acid; N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide
CID 11271039
N-[2-[methyl(propan-2-yl)amino]-1,3-benzothiazol-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143491
(2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide; 2,2,2-trifluoroacetic acid
CID 23646270
N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide
CID 5274808
N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 23646251
(2R)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 23646268
N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014445
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014527
N-[(3-fluorophenyl)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014532
N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014649
6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014655

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 90024133) is 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is NC1=Nc2sc3c(c2CN1c1ccc2ncsc2c1)CCC(C(=O)NCCC(F)(F)F)C3.
What is the InChIKey of 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is LJFXPWGSDBWCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS2/c22-21(23,24)5-6-26-18(30)11-1-3-13-14-9-29(20(25)28-19(14)32-16(13)7-11)12-2-4-15-17(8-12)31-10-27-15/h2,4,8,10-11H,1,3,5-7,9H2,(H2,25,28)(H,26,30).
What are the key properties of 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 479.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzothiazol-6-yl)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90024133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).