N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine

C16H24N4S — CID 66133506

IUPACN-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
SMILESCCn1cncc1C(NC(C)C)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H24N4S/c1-4-20-10-17-9-13(20)15(18-11(2)3)16-19-12-7-5-6-8-14(12)21-16/h9-11,15,18H,4-8H2,1-3H3
InChIKeyWMIHELLLUVKIEZ-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.33
Rot. Bonds5

About N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine

N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine (PubChem CID 66133506) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
PubChem CID66133506
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC NameN-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
SMILESCCn1cncc1C(NC(C)C)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H24N4S/c1-4-20-10-17-9-13(20)15(18-11(2)3)16-19-12-7-5-6-8-14(12)21-16/h9-11,15,18H,4-8H2,1-3H3
InChIKeyWMIHELLLUVKIEZ-UHFFFAOYSA-N
XLogP3.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine (CID 66133506) is N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine is CCn1cncc1C(NC(C)C)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The InChIKey is WMIHELLLUVKIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-4-20-10-17-9-13(20)15(18-11(2)3)16-19-12-7-5-6-8-14(12)21-16/h9-11,15,18H,4-8H2,1-3H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine has a molecular weight of 304.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 66133506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).