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

C16H22N4S — CID 103570211

IUPACN-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
SMILESCCn1cc(C(NC2CC2)c2nc3c(s2)CCCC3)cn1
InChIInChI=1S/C16H22N4S/c1-2-20-10-11(9-17-20)15(18-12-7-8-12)16-19-13-5-3-4-6-14(13)21-16/h9-10,12,15,18H,2-8H2,1H3
InChIKeyZHHPAUIONJCYJB-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.08
Rot. Bonds5

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

N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine (PubChem CID 103570211) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
PubChem CID103570211
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
SMILESCCn1cc(C(NC2CC2)c2nc3c(s2)CCCC3)cn1
InChIInChI=1S/C16H22N4S/c1-2-20-10-11(9-17-20)15(18-12-7-8-12)16-19-13-5-3-4-6-14(13)21-16/h9-10,12,15,18H,2-8H2,1H3
InChIKeyZHHPAUIONJCYJB-UHFFFAOYSA-N
XLogP3.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine (CID 103570211) is N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine is CCn1cc(C(NC2CC2)c2nc3c(s2)CCCC3)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The InChIKey is ZHHPAUIONJCYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-20-10-11(9-17-20)15(18-12-7-8-12)16-19-13-5-3-4-6-14(13)21-16/h9-10,12,15,18H,2-8H2,1H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
N-[(1-ethylpyrazol-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 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 103570211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).