6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C26H27N7OS2 — CID 154653625

IUPAC6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCc6cccnc6C5)cc4s3)C2)nc1
InChIInChI=1S/C26H27N7OS2/c1-35-20-13-28-25(29-14-20)30-18-5-6-19(12-18)31-26-32-21-7-4-17(11-23(21)36-26)24(34)33-10-8-16-3-2-9-27-22(16)15-33/h2-4,7,9,11,13-14,18-19H,5-6,8,10,12,15H2,1H3,(H,31,32)(H,28,29,30)/t18-,19-/m0/s1
InChIKeyYTXPEODNLSNXNS-OALUTQOASA-N
MW517.68 g/mol
LogP4.85
Rot. Bonds6

About 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653625) has the molecular formula C26H27N7OS2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653625
Molecular FormulaC26H27N7OS2
Molecular Weight517.68 g/mol
Exact Mass517.17
IUPAC Name6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCc6cccnc6C5)cc4s3)C2)nc1
InChIInChI=1S/C26H27N7OS2/c1-35-20-13-28-25(29-14-20)30-18-5-6-19(12-18)31-26-32-21-7-4-17(11-23(21)36-26)24(34)33-10-8-16-3-2-9-27-22(16)15-33/h2-4,7,9,11,13-14,18-19H,5-6,8,10,12,15H2,1H3,(H,31,32)(H,28,29,30)/t18-,19-/m0/s1
InChIKeyYTXPEODNLSNXNS-OALUTQOASA-N
XLogP4.85
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653625) is 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCc6cccnc6C5)cc4s3)C2)nc1.
What is the InChIKey of 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is YTXPEODNLSNXNS-OALUTQOASA-N. The full InChI is InChI=1S/C26H27N7OS2/c1-35-20-13-28-25(29-14-20)30-18-5-6-19(12-18)31-26-32-21-7-4-17(11-23(21)36-26)24(34)33-10-8-16-3-2-9-27-22(16)15-33/h2-4,7,9,11,13-14,18-19H,5-6,8,10,12,15H2,1H3,(H,31,32)(H,28,29,30)/t18-,19-/m0/s1.
What are the key properties of 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 517.68 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).