(3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide

C24H30N6O3S2 — CID 147495584

IUPAC(3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide
SMILESC/C(N)=N\CCC[C@H](NC(=O)[C@@H]1CS[C@H]2CCN(Cc3ccccc3)C(=O)N21)C(=O)c1nccs1
InChIInChI=1S/C24H30N6O3S2/c1-16(25)26-10-5-8-18(21(31)23-27-11-13-34-23)28-22(32)19-15-35-20-9-12-29(24(33)30(19)20)14-17-6-3-2-4-7-17/h2-4,6-7,11,13,18-20H,5,8-10,12,14-15H2,1H3,(H2,25,26)(H,28,32)/t18-,19-,20-/m0/s1
InChIKeyFGJOZQNPGDQCPZ-UFYCRDLUSA-N
MW514.68 g/mol
LogP2.74
Rot. Bonds10

About (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide

(3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide (PubChem CID 147495584) has the molecular formula C24H30N6O3S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide
PubChem CID147495584
Molecular FormulaC24H30N6O3S2
Molecular Weight514.68 g/mol
Exact Mass514.18
IUPAC Name(3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide
SMILESC/C(N)=N\CCC[C@H](NC(=O)[C@@H]1CS[C@H]2CCN(Cc3ccccc3)C(=O)N21)C(=O)c1nccs1
InChIInChI=1S/C24H30N6O3S2/c1-16(25)26-10-5-8-18(21(31)23-27-11-13-34-23)28-22(32)19-15-35-20-9-12-29(24(33)30(19)20)14-17-6-3-2-4-7-17/h2-4,6-7,11,13,18-20H,5,8-10,12,14-15H2,1H3,(H2,25,26)(H,28,32)/t18-,19-,20-/m0/s1
InChIKeyFGJOZQNPGDQCPZ-UFYCRDLUSA-N
XLogP2.74
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide?
The IUPAC name of (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide (CID 147495584) is (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide.
What is the SMILES notation for (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide?
The canonical SMILES for (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide is C/C(N)=N\CCC[C@H](NC(=O)[C@@H]1CS[C@H]2CCN(Cc3ccccc3)C(=O)N21)C(=O)c1nccs1.
What is the InChIKey of (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide?
The InChIKey is FGJOZQNPGDQCPZ-UFYCRDLUSA-N. The full InChI is InChI=1S/C24H30N6O3S2/c1-16(25)26-10-5-8-18(21(31)23-27-11-13-34-23)28-22(32)19-15-35-20-9-12-29(24(33)30(19)20)14-17-6-3-2-4-7-17/h2-4,6-7,11,13,18-20H,5,8-10,12,14-15H2,1H3,(H2,25,26)(H,28,32)/t18-,19-,20-/m0/s1.
What are the key properties of (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide?
(3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide has a molecular weight of 514.68 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide is sourced from PubChem (CID 147495584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).