N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine

C15H15ClN4O2S — CID 136533900

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine
SMILESCn1ncc(Cl)c1CNc1nc2cc3c(cc2s1)OCCCO3
InChIInChI=1S/C15H15ClN4O2S/c1-20-11(9(16)7-18-20)8-17-15-19-10-5-12-13(6-14(10)23-15)22-4-2-3-21-12/h5-7H,2-4,8H2,1H3,(H,17,19)
InChIKeyOQCXPWPIJFUWBD-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.46
Rot. Bonds3

About N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine (PubChem CID 136533900) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine
PubChem CID136533900
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine
SMILESCn1ncc(Cl)c1CNc1nc2cc3c(cc2s1)OCCCO3
InChIInChI=1S/C15H15ClN4O2S/c1-20-11(9(16)7-18-20)8-17-15-19-10-5-12-13(6-14(10)23-15)22-4-2-3-21-12/h5-7H,2-4,8H2,1H3,(H,17,19)
InChIKeyOQCXPWPIJFUWBD-UHFFFAOYSA-N
XLogP3.46
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine (CID 136533900) is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine is Cn1ncc(Cl)c1CNc1nc2cc3c(cc2s1)OCCCO3.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine?
The InChIKey is OQCXPWPIJFUWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-20-11(9(16)7-18-20)8-17-15-19-10-5-12-13(6-14(10)23-15)22-4-2-3-21-12/h5-7H,2-4,8H2,1H3,(H,17,19).
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine?
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine has a molecular weight of 350.83 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine is sourced from PubChem (CID 136533900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).