N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H32N6O4S2 — CID 69363459

IUPACN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(S(=O)CNc3ccc(N(C)C)cc3)CC2)n1
InChIInChI=1S/C26H32N6O4S2/c1-31(2)20-7-5-19(6-8-20)28-16-38(35)32-12-10-17(11-13-32)26-30-22(15-37-26)25(34)29-21-14-18(24(27)33)4-9-23(21)36-3/h4-9,14-15,17,28H,10-13,16H2,1-3H3,(H2,27,33)(H,29,34)
InChIKeyHEAOYEMYRARQDO-UHFFFAOYSA-N
MW556.71 g/mol
LogP3.48
Rot. Bonds10

About N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 69363459) has the molecular formula C26H32N6O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID69363459
Molecular FormulaC26H32N6O4S2
Molecular Weight556.71 g/mol
Exact Mass556.19
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(S(=O)CNc3ccc(N(C)C)cc3)CC2)n1
InChIInChI=1S/C26H32N6O4S2/c1-31(2)20-7-5-19(6-8-20)28-16-38(35)32-12-10-17(11-13-32)26-30-22(15-37-26)25(34)29-21-14-18(24(27)33)4-9-23(21)36-3/h4-9,14-15,17,28H,10-13,16H2,1-3H3,(H2,27,33)(H,29,34)
InChIKeyHEAOYEMYRARQDO-UHFFFAOYSA-N
XLogP3.48
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23820495
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 162550360
N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3540063
prop-2-ynyl 4-[4-[[[4-(dimethylamino)benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3329151
3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-methoxybenzoic acid
CID 63744459
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4989865
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3386938
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3831170
N-(2-chloro-5-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3752944
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3854790
N-(5-chloro-2-methoxyphenyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3800597
2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[4-(thiadiazol-4-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 3860822

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 69363459) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(S(=O)CNc3ccc(N(C)C)cc3)CC2)n1.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HEAOYEMYRARQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S2/c1-31(2)20-7-5-19(6-8-20)28-16-38(35)32-12-10-17(11-13-32)26-30-22(15-37-26)25(34)29-21-14-18(24(27)33)4-9-23(21)36-3/h4-9,14-15,17,28H,10-13,16H2,1-3H3,(H2,27,33)(H,29,34).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[[4-(dimethylamino)anilino]methylsulfinyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 69363459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).