[3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid

C26H34ClN5O4S — CID 68647212

IUPAC[3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid
SMILESC=CCc1csc(=NC(=O)O)n1CC1CCN(C(=O)C(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C26H34ClN5O4S/c1-5-6-20-16-37-24(30-25(35)36)32(20)15-17-11-13-31(14-12-17)22(33)21(26(2,3)4)29-23(34)28-19-9-7-18(27)8-10-19/h5,7-10,16-17,21H,1,6,11-15H2,2-4H3,(H,35,36)(H2,28,29,34)
InChIKeyIJATWNUGTHNKCT-UHFFFAOYSA-N
MW548.11 g/mol
LogP4.99
Rot. Bonds7

About [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid

[3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid (PubChem CID 68647212) has the molecular formula C26H34ClN5O4S and a molecular weight of 548.11 g/mol. Its IUPAC name is [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid.

Molecular Properties

Compound Name[3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid
PubChem CID68647212
Molecular FormulaC26H34ClN5O4S
Molecular Weight548.11 g/mol
Exact Mass547.20
IUPAC Name[3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid
SMILESC=CCc1csc(=NC(=O)O)n1CC1CCN(C(=O)C(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C26H34ClN5O4S/c1-5-6-20-16-37-24(30-25(35)36)32(20)15-17-11-13-31(14-12-17)22(33)21(26(2,3)4)29-23(34)28-19-9-7-18(27)8-10-19/h5,7-10,16-17,21H,1,6,11-15H2,2-4H3,(H,35,36)(H2,28,29,34)
InChIKeyIJATWNUGTHNKCT-UHFFFAOYSA-N
XLogP4.99
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.11
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid?
The IUPAC name of [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid (CID 68647212) is [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid.
What is the SMILES notation for [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid?
The canonical SMILES for [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid is C=CCc1csc(=NC(=O)O)n1CC1CCN(C(=O)C(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1.
What is the InChIKey of [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid?
The InChIKey is IJATWNUGTHNKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4S/c1-5-6-20-16-37-24(30-25(35)36)32(20)15-17-11-13-31(14-12-17)22(33)21(26(2,3)4)29-23(34)28-19-9-7-18(27)8-10-19/h5,7-10,16-17,21H,1,6,11-15H2,2-4H3,(H,35,36)(H2,28,29,34).
What are the key properties of [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid?
[3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid has a molecular weight of 548.11 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[2-[(4-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]-4-prop-2-enyl-1,3-thiazol-2-ylidene]carbamic acid is sourced from PubChem (CID 68647212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).