1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

C28H44N6O3S2Si2 — CID 167649955

IUPAC1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESC[Si]1(C)CCC(N)CC1.Cc1nc2[nH]c(C(=O)NC3CC[Si](C)(C)CC3)cc2s1.Cc1nc2[nH]c(C(=O)O)cc2s1
InChIInChI=1S/C14H21N3OSSi.C7H6N2O2S.C7H17NSi/c1-9-15-13-12(19-9)8-11(17-13)14(18)16-10-4-6-20(2,3)7-5-10;1-3-8-6-5(12-3)2-4(9-6)7(10)11;1-9(2)5-3-7(8)4-6-9/h8,10,17H,4-7H2,1-3H3,(H,16,18);2,9H,1H3,(H,10,11);7H,3-6,8H2,1-2H3
InChIKeyQKUCEJVCFXQZEO-UHFFFAOYSA-N
MW633.01 g/mol
LogP6.98
Rot. Bonds3

About 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (PubChem CID 167649955) has the molecular formula C28H44N6O3S2Si2 and a molecular weight of 633.01 g/mol. Its IUPAC name is 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
PubChem CID167649955
Molecular FormulaC28H44N6O3S2Si2
Molecular Weight633.01 g/mol
Exact Mass632.25
IUPAC Name1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESC[Si]1(C)CCC(N)CC1.Cc1nc2[nH]c(C(=O)NC3CC[Si](C)(C)CC3)cc2s1.Cc1nc2[nH]c(C(=O)O)cc2s1
InChIInChI=1S/C14H21N3OSSi.C7H6N2O2S.C7H17NSi/c1-9-15-13-12(19-9)8-11(17-13)14(18)16-10-4-6-20(2,3)7-5-10;1-3-8-6-5(12-3)2-4(9-6)7(10)11;1-9(2)5-3-7(8)4-6-9/h8,10,17H,4-7H2,1-3H3,(H,16,18);2,9H,1H3,(H,10,11);7H,3-6,8H2,1-2H3
InChIKeyQKUCEJVCFXQZEO-UHFFFAOYSA-N
XLogP6.98
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.01
LogP ≤ 56.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The IUPAC name of 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (CID 167649955) is 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is C[Si]1(C)CCC(N)CC1.Cc1nc2[nH]c(C(=O)NC3CC[Si](C)(C)CC3)cc2s1.Cc1nc2[nH]c(C(=O)O)cc2s1.
What is the InChIKey of 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The InChIKey is QKUCEJVCFXQZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OSSi.C7H6N2O2S.C7H17NSi/c1-9-15-13-12(19-9)8-11(17-13)14(18)16-10-4-6-20(2,3)7-5-10;1-3-8-6-5(12-3)2-4(9-6)7(10)11;1-9(2)5-3-7(8)4-6-9/h8,10,17H,4-7H2,1-3H3,(H,16,18);2,9H,1H3,(H,10,11);7H,3-6,8H2,1-2H3.
What are the key properties of 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid has a molecular weight of 633.01 g/mol, XLogP of 6.98, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylsilinan-4-amine;N-(1,1-dimethylsilinan-4-yl)-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 167649955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).