(3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C20H31N5O5S — CID 25489755

IUPAC(3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCOCCCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H31N5O5S/c1-12(2)10-24-16(21)15(17(27)22-19(24)29)23(8-5-9-30-4)18(28)13-11-31-20(3)7-6-14(26)25(13)20/h12-13H,5-11,21H2,1-4H3,(H,22,27,29)/t13-,20-/m1/s1
InChIKeyCYGIYDHUXDYJDD-ZUOKHONESA-N
MW453.57 g/mol
LogP0.60
Rot. Bonds8

About (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 25489755) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID25489755
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name(3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCOCCCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H31N5O5S/c1-12(2)10-24-16(21)15(17(27)22-19(24)29)23(8-5-9-30-4)18(28)13-11-31-20(3)7-6-14(26)25(13)20/h12-13H,5-11,21H2,1-4H3,(H,22,27,29)/t13-,20-/m1/s1
InChIKeyCYGIYDHUXDYJDD-ZUOKHONESA-N
XLogP0.60
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 17480203
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 43037608
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2,2-dichloro-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 78779718
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 42916290
(3S)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-(2,3-dimethylphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 26183566
(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-(2,3-dimethylphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 26183567
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 29298957
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 26183585
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-tert-butylphenoxy)-N-(3-methoxypropyl)acetamide
CID 26183852
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylpropanoate
CID 7782510
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 31524199

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 25489755) is (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is COCCCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is CYGIYDHUXDYJDD-ZUOKHONESA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-12(2)10-24-16(21)15(17(27)22-19(24)29)23(8-5-9-30-4)18(28)13-11-31-20(3)7-6-14(26)25(13)20/h12-13H,5-11,21H2,1-4H3,(H,22,27,29)/t13-,20-/m1/s1.
What are the key properties of (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 25489755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).