3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine

C15H22N4S — CID 60869878

IUPAC3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H22N4S/c16-7-3-8-18-9-4-10-19(12-11-18)15-17-13-5-1-2-6-14(13)20-15/h1-2,5-6H,3-4,7-12,16H2
InChIKeyPIJLMDPCJPPPBV-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.16
Rot. Bonds4

About 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 60869878) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID60869878
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H22N4S/c16-7-3-8-18-9-4-10-19(12-11-18)15-17-13-5-1-2-6-14(13)20-15/h1-2,5-6H,3-4,7-12,16H2
InChIKeyPIJLMDPCJPPPBV-UHFFFAOYSA-N
XLogP2.16
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methyl-3-phenylhexan-3-amine
CID 71170010
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 131932886
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 65169838
2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 134706742
3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine
CID 82167647

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 60869878) is 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine is NCCCN1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is PIJLMDPCJPPPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c16-7-3-8-18-9-4-10-19(12-11-18)15-17-13-5-1-2-6-14(13)20-15/h1-2,5-6H,3-4,7-12,16H2.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 290.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 60869878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).