1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C23H30N4OS — CID 166617917

IUPAC1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESCc1nc(CN2CCN(C(=O)CCCc3c[nH]c4ccccc34)[C@H](C)[C@H]2C)cs1
InChIInChI=1S/C23H30N4OS/c1-16-17(2)27(12-11-26(16)14-20-15-29-18(3)25-20)23(28)10-6-7-19-13-24-22-9-5-4-8-21(19)22/h4-5,8-9,13,15-17,24H,6-7,10-12,14H2,1-3H3/t16-,17-/m1/s1
InChIKeyOIWQCGRCDTZYMC-IAGOWNOFSA-N
MW410.59 g/mol
LogP4.38
Rot. Bonds6

About 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 166617917) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID166617917
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESCc1nc(CN2CCN(C(=O)CCCc3c[nH]c4ccccc34)[C@H](C)[C@H]2C)cs1
InChIInChI=1S/C23H30N4OS/c1-16-17(2)27(12-11-26(16)14-20-15-29-18(3)25-20)23(28)10-6-7-19-13-24-22-9-5-4-8-21(19)22/h4-5,8-9,13,15-17,24H,6-7,10-12,14H2,1-3H3/t16-,17-/m1/s1
InChIKeyOIWQCGRCDTZYMC-IAGOWNOFSA-N
XLogP4.38
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one with MolForge

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Related Compounds

(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide
CID 169416860
4-[[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 171910706
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxamide
CID 92633597
(2R)-1-[4-(1H-indol-3-yl)butanoyl]-4-methylpiperazine-2-carboxamide
CID 124942544
4-acetyl-1-[4-(1H-indol-3-yl)butanoyl]-N,N-dimethylpiperazine-2-carboxamide
CID 110086516
1-(2,3-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 120571813
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 154808721
4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
CID 43035175
4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
CID 8010073
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 166617917) is 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is Cc1nc(CN2CCN(C(=O)CCCc3c[nH]c4ccccc34)[C@H](C)[C@H]2C)cs1.
What is the InChIKey of 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is OIWQCGRCDTZYMC-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-16-17(2)27(12-11-26(16)14-20-15-29-18(3)25-20)23(28)10-6-7-19-13-24-22-9-5-4-8-21(19)22/h4-5,8-9,13,15-17,24H,6-7,10-12,14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 410.59 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 166617917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).