N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine

C16H16N4O2S — CID 136550990

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine
SMILESCn1nccc1-c1csc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C16H16N4O2S/c1-20-13(5-6-17-20)12-10-23-16(19-12)18-11-3-4-14-15(9-11)22-8-2-7-21-14/h3-6,9-10H,2,7-8H2,1H3,(H,18,19)
InChIKeyUESWVSOXTDQTMZ-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.45
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine (PubChem CID 136550990) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine
PubChem CID136550990
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine
SMILESCn1nccc1-c1csc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C16H16N4O2S/c1-20-13(5-6-17-20)12-10-23-16(19-12)18-11-3-4-14-15(9-11)22-8-2-7-21-14/h3-6,9-10H,2,7-8H2,1H3,(H,18,19)
InChIKeyUESWVSOXTDQTMZ-UHFFFAOYSA-N
XLogP3.45
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine (CID 136550990) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine is Cn1nccc1-c1csc(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine?
The InChIKey is UESWVSOXTDQTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-20-13(5-6-17-20)12-10-23-16(19-12)18-11-3-4-14-15(9-11)22-8-2-7-21-14/h3-6,9-10H,2,7-8H2,1H3,(H,18,19).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine has a molecular weight of 328.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 136550990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).