N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide

C14H19N7O2S — CID 167857404

IUPACN-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide
SMILESCC1(C)C[C@@H](CNC(=O)c2cn[nH]n2)N(C(=O)c2nscc2N)C1
InChIInChI=1S/C14H19N7O2S/c1-14(2)3-8(4-16-12(22)10-5-17-20-18-10)21(7-14)13(23)11-9(15)6-24-19-11/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,22)(H,17,18,20)/t8-/m0/s1
InChIKeyZRWGUTWXAPDQPK-QMMMGPOBSA-N
MW349.42 g/mol
LogP0.51
Rot. Bonds4

About N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide

N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide (PubChem CID 167857404) has the molecular formula C14H19N7O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide
PubChem CID167857404
Molecular FormulaC14H19N7O2S
Molecular Weight349.42 g/mol
Exact Mass349.13
IUPAC NameN-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide
SMILESCC1(C)C[C@@H](CNC(=O)c2cn[nH]n2)N(C(=O)c2nscc2N)C1
InChIInChI=1S/C14H19N7O2S/c1-14(2)3-8(4-16-12(22)10-5-17-20-18-10)21(7-14)13(23)11-9(15)6-24-19-11/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,22)(H,17,18,20)/t8-/m0/s1
InChIKeyZRWGUTWXAPDQPK-QMMMGPOBSA-N
XLogP0.51
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide (CID 167857404) is N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide is CC1(C)C[C@@H](CNC(=O)c2cn[nH]n2)N(C(=O)c2nscc2N)C1.
What is the InChIKey of N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide?
The InChIKey is ZRWGUTWXAPDQPK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H19N7O2S/c1-14(2)3-8(4-16-12(22)10-5-17-20-18-10)21(7-14)13(23)11-9(15)6-24-19-11/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,22)(H,17,18,20)/t8-/m0/s1.
What are the key properties of N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide?
N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(4-amino-1,2-thiazole-3-carbonyl)-4,4-dimethylpyrrolidin-2-yl]methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 167857404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).