N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

C21H30N4O2S+2 — CID 9396292

IUPACN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1nc(-c2cccc(NC(=O)C[NH+]3CC[NH+](C[C@@H]4CCCO4)CC3)c2)cs1
InChIInChI=1S/C21H28N4O2S/c1-16-22-20(15-28-16)17-4-2-5-18(12-17)23-21(26)14-25-9-7-24(8-10-25)13-19-6-3-11-27-19/h2,4-5,12,15,19H,3,6-11,13-14H2,1H3,(H,23,26)/p+2/t19-/m0/s1
InChIKeyJTLGGAZKKCZZNV-IBGZPJMESA-P
MW402.56 g/mol
LogP0.02
Rot. Bonds6

About N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9396292) has the molecular formula C21H30N4O2S+2 and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9396292
Molecular FormulaC21H30N4O2S+2
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1nc(-c2cccc(NC(=O)C[NH+]3CC[NH+](C[C@@H]4CCCO4)CC3)c2)cs1
InChIInChI=1S/C21H28N4O2S/c1-16-22-20(15-28-16)17-4-2-5-18(12-17)23-21(26)14-25-9-7-24(8-10-25)13-19-6-3-11-27-19/h2,4-5,12,15,19H,3,6-11,13-14H2,1H3,(H,23,26)/p+2/t19-/m0/s1
InChIKeyJTLGGAZKKCZZNV-IBGZPJMESA-P
XLogP0.02
TPSA60.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)aniline
CID 82833997
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 40917313
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 8005927
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-pyrrolidin-2-ylacetamide
CID 61364047
N-(2,6-dichlorophenyl)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9396214
5-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 107908820
2-(3-methylpiperidin-1-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 46807539
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 111427212
2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid
CID 122100507
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95720015
3-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 54924319

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9396292) is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1nc(-c2cccc(NC(=O)C[NH+]3CC[NH+](C[C@@H]4CCCO4)CC3)c2)cs1.
What is the InChIKey of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is JTLGGAZKKCZZNV-IBGZPJMESA-P. The full InChI is InChI=1S/C21H28N4O2S/c1-16-22-20(15-28-16)17-4-2-5-18(12-17)23-21(26)14-25-9-7-24(8-10-25)13-19-6-3-11-27-19/h2,4-5,12,15,19H,3,6-11,13-14H2,1H3,(H,23,26)/p+2/t19-/m0/s1.
What are the key properties of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9396292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).