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

C22H28N4O2S — CID 158792631

IUPAC3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
SMILESCOCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H28N4O2S/c1-25-7-9-26(10-8-25)22-24-14-21(29-22)20(27)12-16(15-28-2)11-17-13-23-19-6-4-3-5-18(17)19/h3-6,13-14,16,23H,7-12,15H2,1-2H3
InChIKeyWRRQPHTVZMUGPK-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.45
Rot. Bonds8

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

3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 158792631) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID158792631
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one
SMILESCOCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H28N4O2S/c1-25-7-9-26(10-8-25)22-24-14-21(29-22)20(27)12-16(15-28-2)11-17-13-23-19-6-4-3-5-18(17)19/h3-6,13-14,16,23H,7-12,15H2,1-2H3
InChIKeyWRRQPHTVZMUGPK-UHFFFAOYSA-N
XLogP3.45
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.45
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 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
2-(4-(4-(5-fluoro-1H-indol-3-yl)butyl)piperazin-1-yl)-4-methylthiazole-5-carboxamide
CID 90646694

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one (CID 158792631) is 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one is COCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is WRRQPHTVZMUGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-25-7-9-26(10-8-25)22-24-14-21(29-22)20(27)12-16(15-28-2)11-17-13-23-19-6-4-3-5-18(17)19/h3-6,13-14,16,23H,7-12,15H2,1-2H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one?
3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 412.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-4-methoxy-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 158792631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).