N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide

C14H19N5O3S — CID 118782544

IUPACN-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)N[C@@H]1C[C@H]2C(=O)N(C)CC(=O)N2C1
InChIInChI=1S/C14H19N5O3S/c1-3-4-9-12(23-17-16-9)13(21)15-8-5-10-14(22)18(2)7-11(20)19(10)6-8/h8,10H,3-7H2,1-2H3,(H,15,21)/t8-,10+/m1/s1
InChIKeyQQOBLURGKBZRTC-SCZZXKLOSA-N
MW337.41 g/mol
LogP-0.34
Rot. Bonds4

About N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide

N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide (PubChem CID 118782544) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide
PubChem CID118782544
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC NameN-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)N[C@@H]1C[C@H]2C(=O)N(C)CC(=O)N2C1
InChIInChI=1S/C14H19N5O3S/c1-3-4-9-12(23-17-16-9)13(21)15-8-5-10-14(22)18(2)7-11(20)19(10)6-8/h8,10H,3-7H2,1-2H3,(H,15,21)/t8-,10+/m1/s1
InChIKeyQQOBLURGKBZRTC-SCZZXKLOSA-N
XLogP-0.34
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide (CID 118782544) is N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)N[C@@H]1C[C@H]2C(=O)N(C)CC(=O)N2C1.
What is the InChIKey of N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is QQOBLURGKBZRTC-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-3-4-9-12(23-17-16-9)13(21)15-8-5-10-14(22)18(2)7-11(20)19(10)6-8/h8,10H,3-7H2,1-2H3,(H,15,21)/t8-,10+/m1/s1.
What are the key properties of N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide?
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 337.41 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 118782544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).