methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate

C23H26N6O4S2 — CID 24965268

IUPACmethyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
SMILESCNC1(C(N)=O)CCN(c2ccccc2NC(=O)c2csc(Nc3ccsc3C(=O)OC)n2)CC1
InChIInChI=1S/C23H26N6O4S2/c1-25-23(21(24)32)8-10-29(11-9-23)17-6-4-3-5-14(17)26-19(30)16-13-35-22(28-16)27-15-7-12-34-18(15)20(31)33-2/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,32)(H,26,30)(H,27,28)
InChIKeyOGKUWXWXJUHRCB-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.03
Rot. Bonds8

About methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate

methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate (PubChem CID 24965268) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
PubChem CID24965268
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Namemethyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
SMILESCNC1(C(N)=O)CCN(c2ccccc2NC(=O)c2csc(Nc3ccsc3C(=O)OC)n2)CC1
InChIInChI=1S/C23H26N6O4S2/c1-25-23(21(24)32)8-10-29(11-9-23)17-6-4-3-5-14(17)26-19(30)16-13-35-22(28-16)27-15-7-12-34-18(15)20(31)33-2/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,32)(H,26,30)(H,27,28)
InChIKeyOGKUWXWXJUHRCB-UHFFFAOYSA-N
XLogP3.03
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965618
tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 59222348
2-amino-N-[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide;cyclopentane
CID 143665645
3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 24965270
N-[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]-2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazole-4-carboxamide
CID 136509988
N-[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 57335226
3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 59222370
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 25097003
4-(methylamino)-1-[2-[1-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethenylamino]phenyl]piperidine-4-carboxamide
CID 89272006
N-[2-[4-acetyl-4-(methylamino)piperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71142454
1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide
CID 163971518
4-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-3-carboxylic acid
CID 24967759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate (CID 24965268) is methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate is CNC1(C(N)=O)CCN(c2ccccc2NC(=O)c2csc(Nc3ccsc3C(=O)OC)n2)CC1.
What is the InChIKey of methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is OGKUWXWXJUHRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-25-23(21(24)32)8-10-29(11-9-23)17-6-4-3-5-14(17)26-19(30)16-13-35-22(28-16)27-15-7-12-34-18(15)20(31)33-2/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,32)(H,26,30)(H,27,28).
What are the key properties of methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate?
methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24965268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).