N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride

C26H29ClF3N5O3S2 — CID 138608676

IUPACN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
SMILESCl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
InChIInChI=1S/C26H28F3N5O3S2.ClH/c27-26(28,29)39(36,37)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)38)21-5-4-16(10-23(21)34)12-32-25(35)19-13-31-14-19;/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,38)(H,32,35);1H
InChIKeyLOAILJYGNVRSSG-UHFFFAOYSA-N
MW616.13 g/mol
LogP3.69
Rot. Bonds7

About N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride

N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride (PubChem CID 138608676) has the molecular formula C26H29ClF3N5O3S2 and a molecular weight of 616.13 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
PubChem CID138608676
Molecular FormulaC26H29ClF3N5O3S2
Molecular Weight616.13 g/mol
Exact Mass615.14
IUPAC NameN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
SMILESCl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
InChIInChI=1S/C26H28F3N5O3S2.ClH/c27-26(28,29)39(36,37)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)38)21-5-4-16(10-23(21)34)12-32-25(35)19-13-31-14-19;/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,38)(H,32,35);1H
InChIKeyLOAILJYGNVRSSG-UHFFFAOYSA-N
XLogP3.69
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.13
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride (CID 138608676) is N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride is Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride?
The InChIKey is LOAILJYGNVRSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S2.ClH/c27-26(28,29)39(36,37)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)38)21-5-4-16(10-23(21)34)12-32-25(35)19-13-31-14-19;/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,38)(H,32,35);1H.
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride?
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride has a molecular weight of 616.13 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 138608676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).