1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine

C21H24N2OS — CID 69261713

IUPAC1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine
SMILESCCCNC1(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H24N2OS/c1-2-15-22-21(13-14-21)12-11-16-7-9-17(10-8-16)24-20-23-18-5-3-4-6-19(18)25-20/h3-10,22H,2,11-15H2,1H3
InChIKeyDVHOETKTJQJZBH-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.55
Rot. Bonds8

About 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine

1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine (PubChem CID 69261713) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine
PubChem CID69261713
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine
SMILESCCCNC1(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H24N2OS/c1-2-15-22-21(13-14-21)12-11-16-7-9-17(10-8-16)24-20-23-18-5-3-4-6-19(18)25-20/h3-10,22H,2,11-15H2,1H3
InChIKeyDVHOETKTJQJZBH-UHFFFAOYSA-N
XLogP5.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylmethanamine
CID 69154883
4-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylbutan-2-amine
CID 154645733
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 141110870
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol
CID 91370123

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine (CID 69261713) is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine is CCCNC1(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine?
The InChIKey is DVHOETKTJQJZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-2-15-22-21(13-14-21)12-11-16-7-9-17(10-8-16)24-20-23-18-5-3-4-6-19(18)25-20/h3-10,22H,2,11-15H2,1H3.
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine?
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine has a molecular weight of 352.50 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine is sourced from PubChem (CID 69261713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).