N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide

C26H35N5O3S2 — CID 4995333

IUPACN-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)N4CCC5(CC4)OCCCO5)cs3)CC2)cc1
InChIInChI=1S/C26H35N5O3S2/c1-29(2)21-6-4-20(5-7-21)27-25(35)31-12-8-19(9-13-31)23-28-22(18-36-23)24(32)30-14-10-26(11-15-30)33-16-3-17-34-26/h4-7,18-19H,3,8-17H2,1-2H3,(H,27,35)
InChIKeyJCGKEYJTRLPUAW-UHFFFAOYSA-N
MW529.73 g/mol
LogP4.15
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide

N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide (PubChem CID 4995333) has the molecular formula C26H35N5O3S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
PubChem CID4995333
Molecular FormulaC26H35N5O3S2
Molecular Weight529.73 g/mol
Exact Mass529.22
IUPAC NameN-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)N4CCC5(CC4)OCCCO5)cs3)CC2)cc1
InChIInChI=1S/C26H35N5O3S2/c1-29(2)21-6-4-20(5-7-21)27-25(35)31-12-8-19(9-13-31)23-28-22(18-36-23)24(32)30-14-10-26(11-15-30)33-16-3-17-34-26/h4-7,18-19H,3,8-17H2,1-2H3,(H,27,35)
InChIKeyJCGKEYJTRLPUAW-UHFFFAOYSA-N
XLogP4.15
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 3643946
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 23879410
4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
CID 3845720
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3854790
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3563251
N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3540063
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,3-thiazole-4-carboxamide
CID 3795285
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3831170
N-[2-(2-chlorophenoxy)ethyl]-2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3694846
4-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 66887389
N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide
CID 4996601
1-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
CID 3770311

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide (CID 4995333) is N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide is CN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)N4CCC5(CC4)OCCCO5)cs3)CC2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide?
The InChIKey is JCGKEYJTRLPUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S2/c1-29(2)21-6-4-20(5-7-21)27-25(35)31-12-8-19(9-13-31)23-28-22(18-36-23)24(32)30-14-10-26(11-15-30)33-16-3-17-34-26/h4-7,18-19H,3,8-17H2,1-2H3,(H,27,35).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide?
N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 529.73 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-[4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 4995333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).