N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine

C15H16N4OS — CID 162380148

IUPACN-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NCc3cnn4c3CCC4)sc2c1
InChIInChI=1S/C15H16N4OS/c1-20-11-4-5-12-14(7-11)21-15(18-12)16-8-10-9-17-19-6-2-3-13(10)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyNHFUOVHBHCQIMB-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.06
Rot. Bonds4

About N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine

N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 162380148) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID162380148
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NCc3cnn4c3CCC4)sc2c1
InChIInChI=1S/C15H16N4OS/c1-20-11-4-5-12-14(7-11)21-15(18-12)16-8-10-9-17-19-6-2-3-13(10)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyNHFUOVHBHCQIMB-UHFFFAOYSA-N
XLogP3.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 162380544
6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 114701205
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
6-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106027416
6-methoxy-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazol-2-amine
CID 79519042
6-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 79518208
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
N-tert-butyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetamide
CID 115356996
6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114117297
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
6-methoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 108779961
6-methoxy-N-[2-(oxolan-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79518210

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine (CID 162380148) is N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine is COc1ccc2nc(NCc3cnn4c3CCC4)sc2c1.
What is the InChIKey of N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is NHFUOVHBHCQIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-20-11-4-5-12-14(7-11)21-15(18-12)16-8-10-9-17-19-6-2-3-13(10)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18).
What are the key properties of N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine?
N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 300.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162380148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).