(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide

C23H33F2N7O — CID 145241312

IUPAC(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide
SMILES[H]/N=C(/N=C(\N)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12)N1CCN(C)C(C(F)F)C1
InChIInChI=1S/C23H33F2N7O/c1-3-4-7-16(12-15-13-28-18-9-6-5-8-17(15)18)29-22(33)21(26)30-23(27)32-11-10-31(2)19(14-32)20(24)25/h5-6,8-9,13,16,19-20,28H,3-4,7,10-12,14H2,1-2H3,(H,29,33)(H3,26,27,30)
InChIKeyBAWRWTMVTPPSEK-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.56
Rot. Bonds7

About (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide

(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide (PubChem CID 145241312) has the molecular formula C23H33F2N7O and a molecular weight of 461.56 g/mol. Its IUPAC name is (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide.

Molecular Properties

Compound Name(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide
PubChem CID145241312
Molecular FormulaC23H33F2N7O
Molecular Weight461.56 g/mol
Exact Mass461.27
IUPAC Name(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide
SMILES[H]/N=C(/N=C(\N)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12)N1CCN(C)C(C(F)F)C1
InChIInChI=1S/C23H33F2N7O/c1-3-4-7-16(12-15-13-28-18-9-6-5-8-17(15)18)29-22(33)21(26)30-23(27)32-11-10-31(2)19(14-32)20(24)25/h5-6,8-9,13,16,19-20,28H,3-4,7,10-12,14H2,1-2H3,(H,29,33)(H3,26,27,30)
InChIKeyBAWRWTMVTPPSEK-UHFFFAOYSA-N
XLogP2.56
TPSA113.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 162623201
(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 145241261
(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide
CID 126537489
[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate
CID 126537303
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157331654
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxamide
CID 135262698
3-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537316
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537468

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide?
The IUPAC name of (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide (CID 145241312) is (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide.
What is the SMILES notation for (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide?
The canonical SMILES for (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide is [H]/N=C(/N=C(\N)C(=O)NC(CCCC)Cc1c[nH]c2ccccc12)N1CCN(C)C(C(F)F)C1.
What is the InChIKey of (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide?
The InChIKey is BAWRWTMVTPPSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N7O/c1-3-4-7-16(12-15-13-28-18-9-6-5-8-17(15)18)29-22(33)21(26)30-23(27)32-11-10-31(2)19(14-32)20(24)25/h5-6,8-9,13,16,19-20,28H,3-4,7,10-12,14H2,1-2H3,(H,29,33)(H3,26,27,30).
What are the key properties of (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide?
(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide has a molecular weight of 461.56 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide is sourced from PubChem (CID 145241312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).