(2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol

C15H19N5O2S — CID 95632428

IUPAC(2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol
SMILESCON(C)C[C@@H](O)Cn1cc(Nc2nc3ccccc3s2)cn1
InChIInChI=1S/C15H19N5O2S/c1-19(22-2)9-12(21)10-20-8-11(7-16-20)17-15-18-13-5-3-4-6-14(13)23-15/h3-8,12,21H,9-10H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyGUORTPWDFBRESA-GFCCVEGCSA-N
MW333.42 g/mol
LogP2.09
Rot. Bonds7

About (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol

(2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol (PubChem CID 95632428) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol
PubChem CID95632428
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name(2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol
SMILESCON(C)C[C@@H](O)Cn1cc(Nc2nc3ccccc3s2)cn1
InChIInChI=1S/C15H19N5O2S/c1-19(22-2)9-12(21)10-20-8-11(7-16-20)17-15-18-13-5-3-4-6-14(13)23-15/h3-8,12,21H,9-10H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyGUORTPWDFBRESA-GFCCVEGCSA-N
XLogP2.09
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
1-(1,3-benzothiazol-2-ylamino)oxypropan-2-ol
CID 167929863
1-[1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2-methoxyphenyl)urea
CID 95330365
7-chloro-N-(1-ethylpyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 43543935
N-(4-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 2360618
1-(1,3-benzothiazol-2-ylamino)pentan-2-ol
CID 115622903
1-(1,3-benzothiazol-2-ylamino)-4,4-dimethylpentan-2-ol
CID 113237740
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 54940995
1-(1,3-benzothiazol-2-ylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103837758
N-naphthalen-2-yl-1,3-benzothiazol-2-amine
CID 54164580
3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133735

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol (CID 95632428) is (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol is CON(C)C[C@@H](O)Cn1cc(Nc2nc3ccccc3s2)cn1.
What is the InChIKey of (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol?
The InChIKey is GUORTPWDFBRESA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-19(22-2)9-12(21)10-20-8-11(7-16-20)17-15-18-13-5-3-4-6-14(13)23-15/h3-8,12,21H,9-10H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol?
(2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol has a molecular weight of 333.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol is sourced from PubChem (CID 95632428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).