N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide

C25H31Br2N3O3S — CID 14049046

IUPACN-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide
SMILESBr.Br.c1ccc2c(c1)CCC(CN1CCC(CNc3nc4cc5c(cc4s3)OCCO5)CC1)O2
InChIInChI=1S/C25H29N3O3S.2BrH/c1-2-4-21-18(3-1)5-6-19(31-21)16-28-9-7-17(8-10-28)15-26-25-27-20-13-22-23(14-24(20)32-25)30-12-11-29-22;;/h1-4,13-14,17,19H,5-12,15-16H2,(H,26,27);2*1H
InChIKeyRZAFAJCRZAFMSW-UHFFFAOYSA-N
MW613.42 g/mol
LogP5.74
Rot. Bonds5

About N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide

N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide (PubChem CID 14049046) has the molecular formula C25H31Br2N3O3S and a molecular weight of 613.42 g/mol. Its IUPAC name is N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide.

Molecular Properties

Compound NameN-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide
PubChem CID14049046
Molecular FormulaC25H31Br2N3O3S
Molecular Weight613.42 g/mol
Exact Mass611.05
IUPAC NameN-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide
SMILESBr.Br.c1ccc2c(c1)CCC(CN1CCC(CNc3nc4cc5c(cc4s3)OCCO5)CC1)O2
InChIInChI=1S/C25H29N3O3S.2BrH/c1-2-4-21-18(3-1)5-6-19(31-21)16-28-9-7-17(8-10-28)15-26-25-27-20-13-22-23(14-24(20)32-25)30-12-11-29-22;;/h1-4,13-14,17,19H,5-12,15-16H2,(H,26,27);2*1H
InChIKeyRZAFAJCRZAFMSW-UHFFFAOYSA-N
XLogP5.74
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.42
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide?
The IUPAC name of N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide (CID 14049046) is N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide.
What is the SMILES notation for N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide?
The canonical SMILES for N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide is Br.Br.c1ccc2c(c1)CCC(CN1CCC(CNc3nc4cc5c(cc4s3)OCCO5)CC1)O2.
What is the InChIKey of N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide?
The InChIKey is RZAFAJCRZAFMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S.2BrH/c1-2-4-21-18(3-1)5-6-19(31-21)16-28-9-7-17(8-10-28)15-26-25-27-20-13-22-23(14-24(20)32-25)30-12-11-29-22;;/h1-4,13-14,17,19H,5-12,15-16H2,(H,26,27);2*1H.
What are the key properties of N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide?
N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide has a molecular weight of 613.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine;dihydrobromide is sourced from PubChem (CID 14049046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).