(2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide

C21H27N5O4S2 — CID 24999886

IUPAC(2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide
SMILESCS(=O)(=O)c1ccc(/C(=N/N2CCCC2)C(=O)Nc2ncc(CN3CCOCC3)s2)cc1
InChIInChI=1S/C21H27N5O4S2/c1-32(28,29)18-6-4-16(5-7-18)19(24-26-8-2-3-9-26)20(27)23-21-22-14-17(31-21)15-25-10-12-30-13-11-25/h4-7,14H,2-3,8-13,15H2,1H3,(H,22,23,27)/b24-19-
InChIKeyCGMACZKXPKVSDR-CLCOLTQESA-N
MW477.61 g/mol
LogP1.82
Rot. Bonds7

About (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide

(2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide (PubChem CID 24999886) has the molecular formula C21H27N5O4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide.

Molecular Properties

Compound Name(2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide
PubChem CID24999886
Molecular FormulaC21H27N5O4S2
Molecular Weight477.61 g/mol
Exact Mass477.15
IUPAC Name(2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide
SMILESCS(=O)(=O)c1ccc(/C(=N/N2CCCC2)C(=O)Nc2ncc(CN3CCOCC3)s2)cc1
InChIInChI=1S/C21H27N5O4S2/c1-32(28,29)18-6-4-16(5-7-18)19(24-26-8-2-3-9-26)20(27)23-21-22-14-17(31-21)15-25-10-12-30-13-11-25/h4-7,14H,2-3,8-13,15H2,1H3,(H,22,23,27)/b24-19-
InChIKeyCGMACZKXPKVSDR-CLCOLTQESA-N
XLogP1.82
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide
CID 59285103
(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide
CID 59285024
N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide
CID 90895568
4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide
CID 172934715
(1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one
CID 172945001
N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91225379
2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91463326
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 91389955
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
CID 76631393
(1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one
CID 172984641
(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one
CID 172946792
N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 90727616

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide?
The IUPAC name of (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide (CID 24999886) is (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide.
What is the SMILES notation for (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide?
The canonical SMILES for (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide is CS(=O)(=O)c1ccc(/C(=N/N2CCCC2)C(=O)Nc2ncc(CN3CCOCC3)s2)cc1.
What is the InChIKey of (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide?
The InChIKey is CGMACZKXPKVSDR-CLCOLTQESA-N. The full InChI is InChI=1S/C21H27N5O4S2/c1-32(28,29)18-6-4-16(5-7-18)19(24-26-8-2-3-9-26)20(27)23-21-22-14-17(31-21)15-25-10-12-30-13-11-25/h4-7,14H,2-3,8-13,15H2,1H3,(H,22,23,27)/b24-19-.
What are the key properties of (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide?
(2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide has a molecular weight of 477.61 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-methylsulfonylphenyl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide is sourced from PubChem (CID 24999886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).