N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine

C22H27N3OS — CID 57308357

IUPACN-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine
SMILESc1ccc2c(NCCCOc3ccc(CN4CCCCC4)cc3)nsc2c1
InChIInChI=1S/C22H27N3OS/c1-4-14-25(15-5-1)17-18-9-11-19(12-10-18)26-16-6-13-23-22-20-7-2-3-8-21(20)27-24-22/h2-3,7-12H,1,4-6,13-17H2,(H,23,24)
InChIKeyVGIXBRBZEWAKND-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.16
Rot. Bonds8

About N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine

N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine (PubChem CID 57308357) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine
PubChem CID57308357
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine
SMILESc1ccc2c(NCCCOc3ccc(CN4CCCCC4)cc3)nsc2c1
InChIInChI=1S/C22H27N3OS/c1-4-14-25(15-5-1)17-18-9-11-19(12-10-18)26-16-6-13-23-22-20-7-2-3-8-21(20)27-24-22/h2-3,7-12H,1,4-6,13-17H2,(H,23,24)
InChIKeyVGIXBRBZEWAKND-UHFFFAOYSA-N
XLogP5.16
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]quinoxaline-2,3-diamine
CID 57399370
2-[3-[4-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-imidazol-5-ol
CID 54341207
3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine
CID 56974428
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[[4-(4-bromobutoxy)phenyl]methyl]piperidine
CID 25267143
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
1-tert-butyl-3-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 10089065
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]quinolin-2-amine
CID 14022500
3-N-[3-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]propyl]-1,2,5-thiadiazole-3,4-diamine
CID 13313699

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine (CID 57308357) is N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine is c1ccc2c(NCCCOc3ccc(CN4CCCCC4)cc3)nsc2c1.
What is the InChIKey of N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine?
The InChIKey is VGIXBRBZEWAKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-4-14-25(15-5-1)17-18-9-11-19(12-10-18)26-16-6-13-23-22-20-7-2-3-8-21(20)27-24-22/h2-3,7-12H,1,4-6,13-17H2,(H,23,24).
What are the key properties of N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine?
N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine has a molecular weight of 381.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 57308357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).