6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride

C27H35ClN6OS — CID 44536415

IUPAC6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCCCNc1ccc2nccc(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl
InChIInChI=1S/C27H34N6OS.ClH/c1-2-11-29-25-6-4-22-27(32-25)20(7-12-28-22)8-13-33-14-9-21(10-15-33)30-17-19-3-5-24-23(16-19)31-26(34)18-35-24;/h3-7,12,16,21,30H,2,8-11,13-15,17-18H2,1H3,(H,29,32)(H,31,34);1H
InChIKeyRFRBSTRDDKZKLB-UHFFFAOYSA-N
MW527.14 g/mol
LogP4.71
Rot. Bonds9

About 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride

6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 44536415) has the molecular formula C27H35ClN6OS and a molecular weight of 527.14 g/mol. Its IUPAC name is 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID44536415
Molecular FormulaC27H35ClN6OS
Molecular Weight527.14 g/mol
Exact Mass526.23
IUPAC Name6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCCCNc1ccc2nccc(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl
InChIInChI=1S/C27H34N6OS.ClH/c1-2-11-29-25-6-4-22-27(32-25)20(7-12-28-22)8-13-33-14-9-21(10-15-33)30-17-19-3-5-24-23(16-19)31-26(34)18-35-24;/h3-7,12,16,21,30H,2,8-11,13-15,17-18H2,1H3,(H,29,32)(H,31,34);1H
InChIKeyRFRBSTRDDKZKLB-UHFFFAOYSA-N
XLogP4.71
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.14
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride (CID 44536415) is 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride is CCCNc1ccc2nccc(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl.
What is the InChIKey of 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is RFRBSTRDDKZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6OS.ClH/c1-2-11-29-25-6-4-22-27(32-25)20(7-12-28-22)8-13-33-14-9-21(10-15-33)30-17-19-3-5-24-23(16-19)31-26(34)18-35-24;/h3-7,12,16,21,30H,2,8-11,13-15,17-18H2,1H3,(H,29,32)(H,31,34);1H.
What are the key properties of 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 527.14 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-[6-(propylamino)-1,5-naphthyridin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 44536415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).