1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea

C20H29N5O3S — CID 26762945

IUPAC1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)N2C1
InChIInChI=1S/C20H29N5O3S/c26-18(24-7-2-1-3-8-24)5-4-16-11-21-19(27)17-10-15(12-25(16)17)23-20(28)22-14-6-9-29-13-14/h6,9,13,15-17H,1-5,7-8,10-12H2,(H,21,27)(H2,22,23,28)/t15-,16+,17-/m0/s1
InChIKeySCMDEZRUWNUGAH-BBWFWOEESA-N
MW419.55 g/mol
LogP1.60
Rot. Bonds5

About 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea

1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea (PubChem CID 26762945) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
PubChem CID26762945
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)N2C1
InChIInChI=1S/C20H29N5O3S/c26-18(24-7-2-1-3-8-24)5-4-16-11-21-19(27)17-10-15(12-25(16)17)23-20(28)22-14-6-9-29-13-14/h6,9,13,15-17H,1-5,7-8,10-12H2,(H,21,27)(H2,22,23,28)/t15-,16+,17-/m0/s1
InChIKeySCMDEZRUWNUGAH-BBWFWOEESA-N
XLogP1.60
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea (CID 26762945) is 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea is O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)N2C1.
What is the InChIKey of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The InChIKey is SCMDEZRUWNUGAH-BBWFWOEESA-N. The full InChI is InChI=1S/C20H29N5O3S/c26-18(24-7-2-1-3-8-24)5-4-16-11-21-19(27)17-10-15(12-25(16)17)23-20(28)22-14-6-9-29-13-14/h6,9,13,15-17H,1-5,7-8,10-12H2,(H,21,27)(H2,22,23,28)/t15-,16+,17-/m0/s1.
What are the key properties of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea has a molecular weight of 419.55 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea is sourced from PubChem (CID 26762945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).