3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine

C23H30ClN5OS — CID 166658641

IUPAC3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine
SMILESClc1ccc2n[nH]c(CCCNSc3ccc(OCCCN4CCNCC4)cc3)c2c1
InChIInChI=1S/C23H30ClN5OS/c24-18-4-9-23-21(17-18)22(27-28-23)3-1-10-26-31-20-7-5-19(6-8-20)30-16-2-13-29-14-11-25-12-15-29/h4-9,17,25-26H,1-3,10-16H2,(H,27,28)
InChIKeyWOADFTJPHYANQZ-UHFFFAOYSA-N
MW460.05 g/mol
LogP4.12
Rot. Bonds11

About 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine

3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine (PubChem CID 166658641) has the molecular formula C23H30ClN5OS and a molecular weight of 460.05 g/mol. Its IUPAC name is 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine
PubChem CID166658641
Molecular FormulaC23H30ClN5OS
Molecular Weight460.05 g/mol
Exact Mass459.19
IUPAC Name3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine
SMILESClc1ccc2n[nH]c(CCCNSc3ccc(OCCCN4CCNCC4)cc3)c2c1
InChIInChI=1S/C23H30ClN5OS/c24-18-4-9-23-21(17-18)22(27-28-23)3-1-10-26-31-20-7-5-19(6-8-20)30-16-2-13-29-14-11-25-12-15-29/h4-9,17,25-26H,1-3,10-16H2,(H,27,28)
InChIKeyWOADFTJPHYANQZ-UHFFFAOYSA-N
XLogP4.12
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.05
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658512
1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 166658504
1-[1-[3-(4-chlorophenoxy)propyl]azetidin-3-yl]piperazine
CID 66196373
N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 166658478
6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine
CID 44531431
7-chloro-4-[4-(3-piperazin-1-ylpropyl)piperazin-1-yl]quinoline
CID 125340732
3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
CID 166658624
1-[3-[4-[3-(1H-indol-3-yl)propylamino]sulfanylphenoxy]propyl]piperidin-4-ol
CID 166658549
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
1-(3-phenoxypropyl)piperazine
CID 2760351
7-(3-piperazin-1-ylpropoxy)quinazolin-4-amine
CID 141103822
3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
CID 166658492

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine?
The IUPAC name of 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine (CID 166658641) is 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine is Clc1ccc2n[nH]c(CCCNSc3ccc(OCCCN4CCNCC4)cc3)c2c1.
What is the InChIKey of 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine?
The InChIKey is WOADFTJPHYANQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5OS/c24-18-4-9-23-21(17-18)22(27-28-23)3-1-10-26-31-20-7-5-19(6-8-20)30-16-2-13-29-14-11-25-12-15-29/h4-9,17,25-26H,1-3,10-16H2,(H,27,28).
What are the key properties of 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine?
3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine has a molecular weight of 460.05 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 166658641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).