2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide

C21H23F3N6O2S2 — CID 154653758

IUPAC2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NCC(O)C(F)(F)F)cc4s3)C2)nc1
InChIInChI=1S/C21H23F3N6O2S2/c1-33-14-8-26-19(27-9-14)28-12-3-4-13(7-12)29-20-30-15-5-2-11(6-16(15)34-20)18(32)25-10-17(31)21(22,23)24/h2,5-6,8-9,12-13,17,31H,3-4,7,10H2,1H3,(H,25,32)(H,29,30)(H,26,27,28)/t12-,13-,17?/m0/s1
InChIKeyRWGGLWHSUVDSGQ-RNWUTADCSA-N
MW512.58 g/mol
LogP3.91
Rot. Bonds8

About 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide

2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 154653758) has the molecular formula C21H23F3N6O2S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide
PubChem CID154653758
Molecular FormulaC21H23F3N6O2S2
Molecular Weight512.58 g/mol
Exact Mass512.13
IUPAC Name2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NCC(O)C(F)(F)F)cc4s3)C2)nc1
InChIInChI=1S/C21H23F3N6O2S2/c1-33-14-8-26-19(27-9-14)28-12-3-4-13(7-12)29-20-30-15-5-2-11(6-16(15)34-20)18(32)25-10-17(31)21(22,23)24/h2,5-6,8-9,12-13,17,31H,3-4,7,10H2,1H3,(H,25,32)(H,29,30)(H,26,27,28)/t12-,13-,17?/m0/s1
InChIKeyRWGGLWHSUVDSGQ-RNWUTADCSA-N
XLogP3.91
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide (CID 154653758) is 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NCC(O)C(F)(F)F)cc4s3)C2)nc1.
What is the InChIKey of 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is RWGGLWHSUVDSGQ-RNWUTADCSA-N. The full InChI is InChI=1S/C21H23F3N6O2S2/c1-33-14-8-26-19(27-9-14)28-12-3-4-13(7-12)29-20-30-15-5-2-11(6-16(15)34-20)18(32)25-10-17(31)21(22,23)24/h2,5-6,8-9,12-13,17,31H,3-4,7,10H2,1H3,(H,25,32)(H,29,30)(H,26,27,28)/t12-,13-,17?/m0/s1.
What are the key properties of 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide?
2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).