4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C21H32N6S — CID 164524735

IUPAC4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1CCCCCN1CCNCC1
InChIInChI=1S/C21H32N6S/c1-2-3-7-17-25-18-19(20-16(8-15-28-20)24-21(18)22)27(17)12-6-4-5-11-26-13-9-23-10-14-26/h8,15,23H,2-7,9-14H2,1H3,(H2,22,24)
InChIKeyCPOFDBYKSQFKOR-UHFFFAOYSA-N
MW400.60 g/mol
LogP3.65
Rot. Bonds9

About 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 164524735) has the molecular formula C21H32N6S and a molecular weight of 400.60 g/mol. Its IUPAC name is 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID164524735
Molecular FormulaC21H32N6S
Molecular Weight400.60 g/mol
Exact Mass400.24
IUPAC Name4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1CCCCCN1CCNCC1
InChIInChI=1S/C21H32N6S/c1-2-3-7-17-25-18-19(20-16(8-15-28-20)24-21(18)22)27(17)12-6-4-5-11-26-13-9-23-10-14-26/h8,15,23H,2-7,9-14H2,1H3,(H2,22,24)
InChIKeyCPOFDBYKSQFKOR-UHFFFAOYSA-N
XLogP3.65
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Related Compounds

4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 167121508
tert-butyl 4-[[2-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 171431695
4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524842
3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524719
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate
CID 168966210
2-butyl-1-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)butyl]imidazo[4,5-c]quinolin-4-amine
CID 68836017
tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate
CID 168966274
3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 175782747
4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966240
7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-1-aminooxyheptan-2-one
CID 165105323
4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966275

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 164524735) is 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3ccsc3c2n1CCCCCN1CCNCC1.
What is the InChIKey of 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is CPOFDBYKSQFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6S/c1-2-3-7-17-25-18-19(20-16(8-15-28-20)24-21(18)22)27(17)12-6-4-5-11-26-13-9-23-10-14-26/h8,15,23H,2-7,9-14H2,1H3,(H2,22,24).
What are the key properties of 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 400.60 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 164524735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).