1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine

C17H29N3S — CID 65075437

IUPAC1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine
SMILESCCCNC1(c2nc3c(s2)CCCC3)CCCN(C)CC1
InChIInChI=1S/C17H29N3S/c1-3-11-18-17(9-6-12-20(2)13-10-17)16-19-14-7-4-5-8-15(14)21-16/h18H,3-13H2,1-2H3
InChIKeyXSMOTVZTWBYJMM-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.33
Rot. Bonds4

About 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine

1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine (PubChem CID 65075437) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine
PubChem CID65075437
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine
SMILESCCCNC1(c2nc3c(s2)CCCC3)CCCN(C)CC1
InChIInChI=1S/C17H29N3S/c1-3-11-18-17(9-6-12-20(2)13-10-17)16-19-14-7-4-5-8-15(14)21-16/h18H,3-13H2,1-2H3
InChIKeyXSMOTVZTWBYJMM-UHFFFAOYSA-N
XLogP3.33
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine?
The IUPAC name of 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine (CID 65075437) is 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine.
What is the SMILES notation for 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine?
The canonical SMILES for 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine is CCCNC1(c2nc3c(s2)CCCC3)CCCN(C)CC1.
What is the InChIKey of 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine?
The InChIKey is XSMOTVZTWBYJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-3-11-18-17(9-6-12-20(2)13-10-17)16-19-14-7-4-5-8-15(14)21-16/h18H,3-13H2,1-2H3.
What are the key properties of 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine?
1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine has a molecular weight of 307.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azepan-4-amine is sourced from PubChem (CID 65075437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).