2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol

C16H18N4OS — CID 94171897

IUPAC2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESOCCn1ncc2c1CCC[C@@H]2Nc1nc2ccccc2s1
InChIInChI=1S/C16H18N4OS/c21-9-8-20-14-6-3-5-12(11(14)10-17-20)18-16-19-13-4-1-2-7-15(13)22-16/h1-2,4,7,10,12,21H,3,5-6,8-9H2,(H,18,19)/t12-/m0/s1
InChIKeyQEEJTHMQUXLEGB-LBPRGKRZSA-N
MW314.41 g/mol
LogP2.97
Rot. Bonds4

About 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol

2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol (PubChem CID 94171897) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
PubChem CID94171897
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESOCCn1ncc2c1CCC[C@@H]2Nc1nc2ccccc2s1
InChIInChI=1S/C16H18N4OS/c21-9-8-20-14-6-3-5-12(11(14)10-17-20)18-16-19-13-4-1-2-7-15(13)22-16/h1-2,4,7,10,12,21H,3,5-6,8-9H2,(H,18,19)/t12-/m0/s1
InChIKeyQEEJTHMQUXLEGB-LBPRGKRZSA-N
XLogP2.97
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol with MolForge

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Related Compounds

2-[(4R)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 94171896
2-[4-[(5-bromopyrimidin-2-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 75370275
1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650362
2-[4-[(3-aminocyclobutyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 80560605
2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 63953086
2-[2-(1,3-benzothiazol-2-ylamino)cyclopentyl]ethanol
CID 133496116
2-[4-[1-(oxolan-3-yl)ethylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 115712163
2-[4-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752494
2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752493
2-[4-(hexylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752487
2-[[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl]acetic acid
CID 43697511
2-[4-(piperidin-3-ylmethylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 80554278

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The IUPAC name of 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol (CID 94171897) is 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol.
What is the SMILES notation for 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The canonical SMILES for 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol is OCCn1ncc2c1CCC[C@@H]2Nc1nc2ccccc2s1.
What is the InChIKey of 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The InChIKey is QEEJTHMQUXLEGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4OS/c21-9-8-20-14-6-3-5-12(11(14)10-17-20)18-16-19-13-4-1-2-7-15(13)22-16/h1-2,4,7,10,12,21H,3,5-6,8-9H2,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol has a molecular weight of 314.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol is sourced from PubChem (CID 94171897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).