N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine

C16H22N4S — CID 79569119

IUPACN-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
SMILESCc1c(C(NC2CC2)c2nc3c(s2)CCCC3)cnn1C
InChIInChI=1S/C16H22N4S/c1-10-12(9-17-20(10)2)15(18-11-7-8-11)16-19-13-5-3-4-6-14(13)21-16/h9,11,15,18H,3-8H2,1-2H3
InChIKeyDGFOEMDWPFFEOU-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.91
Rot. Bonds4

About N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine

N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine (PubChem CID 79569119) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
PubChem CID79569119
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
SMILESCc1c(C(NC2CC2)c2nc3c(s2)CCCC3)cnn1C
InChIInChI=1S/C16H22N4S/c1-10-12(9-17-20(10)2)15(18-11-7-8-11)16-19-13-5-3-4-6-14(13)21-16/h9,11,15,18H,3-8H2,1-2H3
InChIKeyDGFOEMDWPFFEOU-UHFFFAOYSA-N
XLogP2.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine (CID 79569119) is N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine is Cc1c(C(NC2CC2)c2nc3c(s2)CCCC3)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The InChIKey is DGFOEMDWPFFEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-10-12(9-17-20(10)2)15(18-11-7-8-11)16-19-13-5-3-4-6-14(13)21-16/h9,11,15,18H,3-8H2,1-2H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine has a molecular weight of 302.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 79569119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).