1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea

C18H32N6O3S2Si — CID 154659800

IUPAC1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2c(s1)CN(C(=S)NNC(=O)[C@@H](C)O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C18H32N6O3S2Si/c1-11(27-30(6,7)18(2,3)4)14(25)22-23-17(28)24-9-8-12-13(10-24)29-16(20-12)21-15(26)19-5/h11H,8-10H2,1-7H3,(H,22,25)(H,23,28)(H2,19,20,21,26)/t11-/m1/s1
InChIKeyADJINCAHZQYKMV-LLVKDONJSA-N
MW472.71 g/mol
LogP2.57
Rot. Bonds4

About 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea

1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea (PubChem CID 154659800) has the molecular formula C18H32N6O3S2Si and a molecular weight of 472.71 g/mol. Its IUPAC name is 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
PubChem CID154659800
Molecular FormulaC18H32N6O3S2Si
Molecular Weight472.71 g/mol
Exact Mass472.17
IUPAC Name1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2c(s1)CN(C(=S)NNC(=O)[C@@H](C)O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C18H32N6O3S2Si/c1-11(27-30(6,7)18(2,3)4)14(25)22-23-17(28)24-9-8-12-13(10-24)29-16(20-12)21-15(26)19-5/h11H,8-10H2,1-7H3,(H,22,25)(H,23,28)(H2,19,20,21,26)/t11-/m1/s1
InChIKeyADJINCAHZQYKMV-LLVKDONJSA-N
XLogP2.57
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
CID 154659697
1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea
CID 88932094
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
1-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-cyclopentylurea
CID 90529287
2-(propan-2-ylcarbamoylamino)-N-prop-2-enyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90530154
1-[2-(1-aminoethenylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-methylpropan-1-one
CID 134372370
2-ethyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide
CID 108725524
N-propan-2-yl-2-[[5-(pyridine-4-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]benzamide
CID 58441195
N-(4-methylphenyl)-2-(propan-2-ylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90530121
(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate
CID 140853876
N-[5-(2,3,3-trimethylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]methanesulfonamide
CID 126818877
2-methoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 108725629

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea?
The IUPAC name of 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea (CID 154659800) is 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea.
What is the SMILES notation for 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea?
The canonical SMILES for 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea is CNC(=O)Nc1nc2c(s1)CN(C(=S)NNC(=O)[C@@H](C)O[Si](C)(C)C(C)(C)C)CC2.
What is the InChIKey of 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea?
The InChIKey is ADJINCAHZQYKMV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H32N6O3S2Si/c1-11(27-30(6,7)18(2,3)4)14(25)22-23-17(28)24-9-8-12-13(10-24)29-16(20-12)21-15(26)19-5/h11H,8-10H2,1-7H3,(H,22,25)(H,23,28)(H2,19,20,21,26)/t11-/m1/s1.
What are the key properties of 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea?
1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea has a molecular weight of 472.71 g/mol, XLogP of 2.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea is sourced from PubChem (CID 154659800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).