4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride

C25H30ClN5O3S — CID 44536089

IUPAC4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride
SMILESCOc1ccc2nccc(NC(=O)C3(O)CCC(NCc4ccc5c(c4)NCCS5)CC3)c2n1.Cl
InChIInChI=1S/C25H29N5O3S.ClH/c1-33-22-5-3-18-23(30-22)19(8-11-26-18)29-24(31)25(32)9-6-17(7-10-25)28-15-16-2-4-21-20(14-16)27-12-13-34-21;/h2-5,8,11,14,17,27-28,32H,6-7,9-10,12-13,15H2,1H3,(H,26,29,31);1H
InChIKeyMIXAZZNXMXXCAA-UHFFFAOYSA-N
MW516.07 g/mol
LogP3.98
Rot. Bonds6

About 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride

4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 44536089) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride
PubChem CID44536089
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride
SMILESCOc1ccc2nccc(NC(=O)C3(O)CCC(NCc4ccc5c(c4)NCCS5)CC3)c2n1.Cl
InChIInChI=1S/C25H29N5O3S.ClH/c1-33-22-5-3-18-23(30-22)19(8-11-26-18)29-24(31)25(32)9-6-17(7-10-25)28-15-16-2-4-21-20(14-16)27-12-13-34-21;/h2-5,8,11,14,17,27-28,32H,6-7,9-10,12-13,15H2,1H3,(H,26,29,31);1H
InChIKeyMIXAZZNXMXXCAA-UHFFFAOYSA-N
XLogP3.98
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride (CID 44536089) is 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride is COc1ccc2nccc(NC(=O)C3(O)CCC(NCc4ccc5c(c4)NCCS5)CC3)c2n1.Cl.
What is the InChIKey of 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is MIXAZZNXMXXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S.ClH/c1-33-22-5-3-18-23(30-22)19(8-11-26-18)29-24(31)25(32)9-6-17(7-10-25)28-15-16-2-4-21-20(14-16)27-12-13-34-21;/h2-5,8,11,14,17,27-28,32H,6-7,9-10,12-13,15H2,1H3,(H,26,29,31);1H.
What are the key properties of 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride?
4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 516.07 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)-1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 44536089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).