1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea

C29H41N5O5S — CID 59373298

IUPAC1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1sc2c(c1C(=O)N1CCC(N3CCCC4(CC(=O)N(C(C)C)C4=O)C3)CC1)CCCC2=O
InChIInChI=1S/C29H41N5O5S/c1-17(2)30-28(39)31-25-23(20-7-5-8-21(35)24(20)40-25)26(37)32-13-9-19(10-14-32)33-12-6-11-29(16-33)15-22(36)34(18(3)4)27(29)38/h17-19H,5-16H2,1-4H3,(H2,30,31,39)
InChIKeyXKJJGMOKRYSWHZ-UHFFFAOYSA-N
MW571.74 g/mol
LogP3.65
Rot. Bonds5

About 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea

1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea (PubChem CID 59373298) has the molecular formula C29H41N5O5S and a molecular weight of 571.74 g/mol. Its IUPAC name is 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea
PubChem CID59373298
Molecular FormulaC29H41N5O5S
Molecular Weight571.74 g/mol
Exact Mass571.28
IUPAC Name1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1sc2c(c1C(=O)N1CCC(N3CCCC4(CC(=O)N(C(C)C)C4=O)C3)CC1)CCCC2=O
InChIInChI=1S/C29H41N5O5S/c1-17(2)30-28(39)31-25-23(20-7-5-8-21(35)24(20)40-25)26(37)32-13-9-19(10-14-32)33-12-6-11-29(16-33)15-22(36)34(18(3)4)27(29)38/h17-19H,5-16H2,1-4H3,(H2,30,31,39)
InChIKeyXKJJGMOKRYSWHZ-UHFFFAOYSA-N
XLogP3.65
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea (CID 59373298) is 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1sc2c(c1C(=O)N1CCC(N3CCCC4(CC(=O)N(C(C)C)C4=O)C3)CC1)CCCC2=O.
What is the InChIKey of 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea?
The InChIKey is XKJJGMOKRYSWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O5S/c1-17(2)30-28(39)31-25-23(20-7-5-8-21(35)24(20)40-25)26(37)32-13-9-19(10-14-32)33-12-6-11-29(16-33)15-22(36)34(18(3)4)27(29)38/h17-19H,5-16H2,1-4H3,(H2,30,31,39).
What are the key properties of 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea?
1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea has a molecular weight of 571.74 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1-benzothiophen-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 59373298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).