1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

C28H39N7O3S — CID 59279752

IUPAC1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(C(C)C)C3=O)CC1
InChIInChI=1S/C28H39N7O3S/c1-6-29-27(38)31-24-22(21-9-8-18(4)30-23(21)39-24)25(36)33-14-10-20(11-15-33)34-13-7-12-28(16-34)26(37)35(17(2)3)19(5)32-28/h8-9,17,20H,6-7,10-16H2,1-5H3,(H2,29,31,38)
InChIKeyJYAWOELLOJIOGA-UHFFFAOYSA-N
MW553.73 g/mol
LogP3.85
Rot. Bonds5

About 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (PubChem CID 59279752) has the molecular formula C28H39N7O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
PubChem CID59279752
Molecular FormulaC28H39N7O3S
Molecular Weight553.73 g/mol
Exact Mass553.28
IUPAC Name1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(C(C)C)C3=O)CC1
InChIInChI=1S/C28H39N7O3S/c1-6-29-27(38)31-24-22(21-9-8-18(4)30-23(21)39-24)25(36)33-14-10-20(11-15-33)34-13-7-12-28(16-34)26(37)35(17(2)3)19(5)32-28/h8-9,17,20H,6-7,10-16H2,1-5H3,(H2,29,31,38)
InChIKeyJYAWOELLOJIOGA-UHFFFAOYSA-N
XLogP3.85
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea with MolForge

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Related Compounds

3-Amino-6-(4-aminopiperidin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 10246246
3-Amino-6-(piperazin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 11723489
3-Amino-6-(4-carbamoylpiperazin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23400995
3-Amino-6-(4-(methylamino)piperidin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23401015
3-Amino-6-(4-methylpiperazin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23401016
1-[3-[4-(3,3-Dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea
CID 24958582
3-Amino-4-methyl-6-(piperazin-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 45485755
1-[3-[4-(2,4-Dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea
CID 59279790
1-[3-[4-(2,4-Dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea
CID 59279807
3-Amino-6-(3-oxo-1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 45486822
1-Ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 53324006
1-[3-[4-[(5S)-1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-methylurea
CID 60168080

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (CID 59279752) is 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(C(C)C)C3=O)CC1.
What is the InChIKey of 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The InChIKey is JYAWOELLOJIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3S/c1-6-29-27(38)31-24-22(21-9-8-18(4)30-23(21)39-24)25(36)33-14-10-20(11-15-33)34-13-7-12-28(16-34)26(37)35(17(2)3)19(5)32-28/h8-9,17,20H,6-7,10-16H2,1-5H3,(H2,29,31,38).
What are the key properties of 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea has a molecular weight of 553.73 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 59279752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).