N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine

C17H22N2OS — CID 104631888

IUPACN-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine
SMILESc1ccc2sc(CC3(CNC4CC4)CCOCC3)nc2c1
InChIInChI=1S/C17H22N2OS/c1-2-4-15-14(3-1)19-16(21-15)11-17(7-9-20-10-8-17)12-18-13-5-6-13/h1-4,13,18H,5-12H2
InChIKeyFFMLYHSMACDALE-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.39
Rot. Bonds5

About N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine

N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine (PubChem CID 104631888) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine
PubChem CID104631888
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine
SMILESc1ccc2sc(CC3(CNC4CC4)CCOCC3)nc2c1
InChIInChI=1S/C17H22N2OS/c1-2-4-15-14(3-1)19-16(21-15)11-17(7-9-20-10-8-17)12-18-13-5-6-13/h1-4,13,18H,5-12H2
InChIKeyFFMLYHSMACDALE-UHFFFAOYSA-N
XLogP3.39
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine (CID 104631888) is N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine is c1ccc2sc(CC3(CNC4CC4)CCOCC3)nc2c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine?
The InChIKey is FFMLYHSMACDALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-4-15-14(3-1)19-16(21-15)11-17(7-9-20-10-8-17)12-18-13-5-6-13/h1-4,13,18H,5-12H2.
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine?
N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine has a molecular weight of 302.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 104631888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).