7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid

C24H27ClN6O5S — CID 69375921

IUPAC7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
SMILESCOc1ccc2nccc(NC(=O)O)c2n1.O=C1CSc2cc(Cl)c(CN[C@H]3CCCC[C@@H]3O)nc2N1
InChIInChI=1S/C14H18ClN3O2S.C10H9N3O3/c15-8-5-12-14(18-13(20)7-21-12)17-10(8)6-16-9-3-1-2-4-11(9)19;1-16-8-3-2-6-9(13-8)7(4-5-11-6)12-10(14)15/h5,9,11,16,19H,1-4,6-7H2,(H,17,18,20);2-5H,1H3,(H,11,12)(H,14,15)/t9-,11-;/m0./s1
InChIKeyMERXWXVLOUJENN-ROLPUNSJSA-N
MW547.04 g/mol
LogP3.90
Rot. Bonds5

About 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid

7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid (PubChem CID 69375921) has the molecular formula C24H27ClN6O5S and a molecular weight of 547.04 g/mol. Its IUPAC name is 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid.

Molecular Properties

Compound Name7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
PubChem CID69375921
Molecular FormulaC24H27ClN6O5S
Molecular Weight547.04 g/mol
Exact Mass546.15
IUPAC Name7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
SMILESCOc1ccc2nccc(NC(=O)O)c2n1.O=C1CSc2cc(Cl)c(CN[C@H]3CCCC[C@@H]3O)nc2N1
InChIInChI=1S/C14H18ClN3O2S.C10H9N3O3/c15-8-5-12-14(18-13(20)7-21-12)17-10(8)6-16-9-3-1-2-4-11(9)19;1-16-8-3-2-6-9(13-8)7(4-5-11-6)12-10(14)15/h5,9,11,16,19H,1-4,6-7H2,(H,17,18,20);2-5H,1H3,(H,11,12)(H,14,15)/t9-,11-;/m0./s1
InChIKeyMERXWXVLOUJENN-ROLPUNSJSA-N
XLogP3.90
TPSA158.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.04
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid?
The IUPAC name of 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid (CID 69375921) is 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid.
What is the SMILES notation for 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid?
The canonical SMILES for 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid is COc1ccc2nccc(NC(=O)O)c2n1.O=C1CSc2cc(Cl)c(CN[C@H]3CCCC[C@@H]3O)nc2N1.
What is the InChIKey of 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid?
The InChIKey is MERXWXVLOUJENN-ROLPUNSJSA-N. The full InChI is InChI=1S/C14H18ClN3O2S.C10H9N3O3/c15-8-5-12-14(18-13(20)7-21-12)17-10(8)6-16-9-3-1-2-4-11(9)19;1-16-8-3-2-6-9(13-8)7(4-5-11-6)12-10(14)15/h5,9,11,16,19H,1-4,6-7H2,(H,17,18,20);2-5H,1H3,(H,11,12)(H,14,15)/t9-,11-;/m0./s1.
What are the key properties of 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid?
7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid has a molecular weight of 547.04 g/mol, XLogP of 3.90, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid is sourced from PubChem (CID 69375921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).