4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide

C16H22N6OS — CID 125018109

IUPAC4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1cnc(C)nc1[C@@H]1CCCN1C
InChIInChI=1S/C16H22N6OS/c1-4-12-15(24-21-20-12)16(23)18-9-11-8-17-10(2)19-14(11)13-6-5-7-22(13)3/h8,13H,4-7,9H2,1-3H3,(H,18,23)/t13-/m0/s1
InChIKeyXMFUGDJRJBAKFN-ZDUSSCGKSA-N
MW346.46 g/mol
LogP1.90
Rot. Bonds5

About 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide

4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide (PubChem CID 125018109) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide
PubChem CID125018109
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1cnc(C)nc1[C@@H]1CCCN1C
InChIInChI=1S/C16H22N6OS/c1-4-12-15(24-21-20-12)16(23)18-9-11-8-17-10(2)19-14(11)13-6-5-7-22(13)3/h8,13H,4-7,9H2,1-3H3,(H,18,23)/t13-/m0/s1
InChIKeyXMFUGDJRJBAKFN-ZDUSSCGKSA-N
XLogP1.90
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide (CID 125018109) is 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCc1cnc(C)nc1[C@@H]1CCCN1C.
What is the InChIKey of 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide?
The InChIKey is XMFUGDJRJBAKFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-4-12-15(24-21-20-12)16(23)18-9-11-8-17-10(2)19-14(11)13-6-5-7-22(13)3/h8,13H,4-7,9H2,1-3H3,(H,18,23)/t13-/m0/s1.
What are the key properties of 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide?
4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]pyrimidin-5-yl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 125018109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).