3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide

C17H29N5O2S — CID 74508603

IUPAC3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCC1CNC(=O)C2CC(NC(=S)NC3CC3)CN12
InChIInChI=1S/C17H29N5O2S/c1-10(2)19-15(23)6-5-13-8-18-16(24)14-7-12(9-22(13)14)21-17(25)20-11-3-4-11/h10-14H,3-9H2,1-2H3,(H,18,24)(H,19,23)(H2,20,21,25)
InChIKeyVPFFZLBIDMSMGG-UHFFFAOYSA-N
MW367.52 g/mol
LogP-0.14
Rot. Bonds6

About 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide

3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 74508603) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
PubChem CID74508603
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCC1CNC(=O)C2CC(NC(=S)NC3CC3)CN12
InChIInChI=1S/C17H29N5O2S/c1-10(2)19-15(23)6-5-13-8-18-16(24)14-7-12(9-22(13)14)21-17(25)20-11-3-4-11/h10-14H,3-9H2,1-2H3,(H,18,24)(H,19,23)(H2,20,21,25)
InChIKeyVPFFZLBIDMSMGG-UHFFFAOYSA-N
XLogP-0.14
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R,7S,8aS)-7-[(4-chlorophenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
CID 26762104
3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
CID 74508599
1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-cyclopropylthiourea
CID 26762213
1-[(4R,7S,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26763087
3-[(4R,7S,8aS)-1-oxo-7-(phenylcarbamothioylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-prop-2-ynylpropanamide
CID 26762890
3-[(4R,7R,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 163181874
N-[(4R,7S,8aS)-4-[3-(cyclopropylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 26762735
1-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)thiourea
CID 162796573
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-(4-chlorophenyl)thiourea
CID 26762979
N,N-diethyl-3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74509107
3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 74508841
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 25339157

Frequently Asked Questions

What is the IUPAC name of 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide (CID 74508603) is 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCC1CNC(=O)C2CC(NC(=S)NC3CC3)CN12.
What is the InChIKey of 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The InChIKey is VPFFZLBIDMSMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-10(2)19-15(23)6-5-13-8-18-16(24)14-7-12(9-22(13)14)21-17(25)20-11-3-4-11/h10-14H,3-9H2,1-2H3,(H,18,24)(H,19,23)(H2,20,21,25).
What are the key properties of 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 367.52 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 74508603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).