1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one

C20H35N5OS — CID 162383034

IUPAC1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(Cc2csc(NC[C@@H]3CCCN3CC)n2)CC1
InChIInChI=1S/C20H35N5OS/c1-4-16(3)19(26)25-11-9-23(10-12-25)14-17-15-27-20(22-17)21-13-18-7-6-8-24(18)5-2/h15-16,18H,4-14H2,1-3H3,(H,21,22)/t16?,18-/m0/s1
InChIKeyJDBGKRGQAHOARX-DAFXYXGESA-N
MW393.60 g/mol
LogP2.73
Rot. Bonds8

About 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one

1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 162383034) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one
PubChem CID162383034
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC Name1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(Cc2csc(NC[C@@H]3CCCN3CC)n2)CC1
InChIInChI=1S/C20H35N5OS/c1-4-16(3)19(26)25-11-9-23(10-12-25)14-17-15-27-20(22-17)21-13-18-7-6-8-24(18)5-2/h15-16,18H,4-14H2,1-3H3,(H,21,22)/t16?,18-/m0/s1
InChIKeyJDBGKRGQAHOARX-DAFXYXGESA-N
XLogP2.73
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine;molecular hydrogen
CID 162382985
N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(4-but-1-en-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine;ethane
CID 162383038
1-(2-methylpropanoyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 33210791
N-[4-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 81490722
4-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-thiazol-2-amine
CID 106027180
N-[4-[[2-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 63250166
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 64622627
2-amino-3-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60963815
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 33211035
2-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 62636980
5-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 64629675
(2R)-2-amino-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 119830474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one (CID 162383034) is 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCN(Cc2csc(NC[C@@H]3CCCN3CC)n2)CC1.
What is the InChIKey of 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is JDBGKRGQAHOARX-DAFXYXGESA-N. The full InChI is InChI=1S/C20H35N5OS/c1-4-16(3)19(26)25-11-9-23(10-12-25)14-17-15-27-20(22-17)21-13-18-7-6-8-24(18)5-2/h15-16,18H,4-14H2,1-3H3,(H,21,22)/t16?,18-/m0/s1.
What are the key properties of 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one?
1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 393.60 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 162383034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).