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

C23H30N4O2S — CID 158792633

IUPAC3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCOCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H30N4O2S/c1-3-29-16-17(12-18-14-24-20-7-5-4-6-19(18)20)13-21(28)22-15-25-23(30-22)27-10-8-26(2)9-11-27/h4-7,14-15,17,24H,3,8-13,16H2,1-2H3
InChIKeyUMYJTWJMLUEWNK-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.84
Rot. Bonds9

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

3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 158792633) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID158792633
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCOCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H30N4O2S/c1-3-29-16-17(12-18-14-24-20-7-5-4-6-19(18)20)13-21(28)22-15-25-23(30-22)27-10-8-26(2)9-11-27/h4-7,14-15,17,24H,3,8-13,16H2,1-2H3
InChIKeyUMYJTWJMLUEWNK-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Minzasolmin
CID 118279413
N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143541
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143540
(S)-2-(3-((1H-indol-3-yl)methyl)morpholino)-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 11998803
(S)-2-(3-((1H-indol-3-yl)methyl)morpholino)-7,7-dimethyl-5,6,7,8-tetrahydrothiazolo[5,4-c]azepin-4-one
CID 11999032
Ethyl 2-(4-(3-(5-fluoro-1H-indol-3-yl)propyl)piperazin-1-yl)-4-methylthiazole-5-carboxylate
CID 90646693
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90682794
(R)-2-(3-((1H-indol-3-yl)methyl)morpholino)-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 11998563
N-[1-ethoxy-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 135262740
N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 135263240
N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 135263274
N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 135263287

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one (CID 158792633) is 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one is CCOCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is UMYJTWJMLUEWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-3-29-16-17(12-18-14-24-20-7-5-4-6-19(18)20)13-21(28)22-15-25-23(30-22)27-10-8-26(2)9-11-27/h4-7,14-15,17,24H,3,8-13,16H2,1-2H3.
What are the key properties of 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 426.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 158792633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).