N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride

C28H36ClN5O3S2 — CID 166629568

IUPACN-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
SMILESCC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CNC4)cc32)CC1.Cl
InChIInChI=1S/C28H35N5O3S2.ClH/c1-18(2)38(35,36)32-10-8-23(9-11-32)33-17-25(20-4-3-5-21(13-20)27(29)37)24-7-6-19(12-26(24)33)14-31-28(34)22-15-30-16-22;/h3-7,12-13,17-18,22-23,30H,8-11,14-16H2,1-2H3,(H2,29,37)(H,31,34);1H
InChIKeyMVYRVTUBXBEXQX-UHFFFAOYSA-N
MW590.22 g/mol
LogP3.58
Rot. Bonds8

About N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride

N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride (PubChem CID 166629568) has the molecular formula C28H36ClN5O3S2 and a molecular weight of 590.22 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
PubChem CID166629568
Molecular FormulaC28H36ClN5O3S2
Molecular Weight590.22 g/mol
Exact Mass589.19
IUPAC NameN-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
SMILESCC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CNC4)cc32)CC1.Cl
InChIInChI=1S/C28H35N5O3S2.ClH/c1-18(2)38(35,36)32-10-8-23(9-11-32)33-17-25(20-4-3-5-21(13-20)27(29)37)24-7-6-19(12-26(24)33)14-31-28(34)22-15-30-16-22;/h3-7,12-13,17-18,22-23,30H,8-11,14-16H2,1-2H3,(H2,29,37)(H,31,34);1H
InChIKeyMVYRVTUBXBEXQX-UHFFFAOYSA-N
XLogP3.58
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.22
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-2-carboxamide
CID 138630506
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-3-propoxypyrrolidine-2-carboxamide
CID 138630407
N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide
CID 138630513
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]piperazine-2-carboxamide
CID 138630510
N-[[3-(3-carbamothioylphenyl)-1-(3-methyl-1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
CID 138630507
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide
CID 138630223
N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfinylpiperidin-4-yl)indol-6-yl]methyl]-2-(1H-indol-2-yl)acetamide
CID 145401487
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfinyl)piperidin-4-yl]indol-6-yl]methyl]-2-(1H-pyrrol-2-yl)acetamide
CID 145401469
3-[6-[3-[1-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
CID 158432568
3-[6-[3-[1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethyl]azetidin-3-yl]-3-oxopropyl]-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
CID 157198354
3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
CID 145401439
3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide
CID 138630387

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride (CID 166629568) is N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride is CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CNC4)cc32)CC1.Cl.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride?
The InChIKey is MVYRVTUBXBEXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S2.ClH/c1-18(2)38(35,36)32-10-8-23(9-11-32)33-17-25(20-4-3-5-21(13-20)27(29)37)24-7-6-19(12-26(24)33)14-31-28(34)22-15-30-16-22;/h3-7,12-13,17-18,22-23,30H,8-11,14-16H2,1-2H3,(H2,29,37)(H,31,34);1H.
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride?
N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride has a molecular weight of 590.22 g/mol, XLogP of 3.58, 8 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-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 166629568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).