4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one

C23H30N4O2S — CID 162053131

IUPAC4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
SMILESCCCOC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H30N4O2S/c1-3-12-29-18(13-17-15-24-20-7-5-4-6-19(17)20)14-21(28)22-16-25-23(30-22)27-10-8-26(2)9-11-27/h4-7,15-16,18,24H,3,8-14H2,1-2H3
InChIKeyZMPVZYWBZGOPKN-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.99
Rot. Bonds9

About 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one

4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one (PubChem CID 162053131) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
PubChem CID162053131
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one
SMILESCCCOC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H30N4O2S/c1-3-12-29-18(13-17-15-24-20-7-5-4-6-19(17)20)14-21(28)22-16-25-23(30-22)27-10-8-26(2)9-11-27/h4-7,15-16,18,24H,3,8-14H2,1-2H3
InChIKeyZMPVZYWBZGOPKN-UHFFFAOYSA-N
XLogP3.99
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157331654
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148
N-[1-amino-1-butylimino-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 72948452
1-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 161262600
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-piperazin-1-ylphenol
CID 160861731
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 161250641
1-ethoxy-3-(1H-indol-3-yl)-N-methylpropan-2-amine;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 142405166

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one?
The IUPAC name of 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one (CID 162053131) is 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one?
The canonical SMILES for 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one is CCCOC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one?
The InChIKey is ZMPVZYWBZGOPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-3-12-29-18(13-17-15-24-20-7-5-4-6-19(17)20)14-21(28)22-16-25-23(30-22)27-10-8-26(2)9-11-27/h4-7,15-16,18,24H,3,8-14H2,1-2H3.
What are the key properties of 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one?
4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one has a molecular weight of 426.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-propoxybutan-1-one is sourced from PubChem (CID 162053131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).