(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide

C18H33N5O — CID 92564941

IUPAC(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide
SMILESCc1nc(C)n(C[C@H](C)C(=O)NC(C)(C)CN2CCCC[C@@H]2C)n1
InChIInChI=1S/C18H33N5O/c1-13(11-23-16(4)19-15(3)21-23)17(24)20-18(5,6)12-22-10-8-7-9-14(22)2/h13-14H,7-12H2,1-6H3,(H,20,24)/t13-,14-/m0/s1
InChIKeyMWRVALKELRFNDK-KBPBESRZSA-N
MW335.50 g/mol
LogP2.30
Rot. Bonds6

About (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide

(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide (PubChem CID 92564941) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide
PubChem CID92564941
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide
SMILESCc1nc(C)n(C[C@H](C)C(=O)NC(C)(C)CN2CCCC[C@@H]2C)n1
InChIInChI=1S/C18H33N5O/c1-13(11-23-16(4)19-15(3)21-23)17(24)20-18(5,6)12-22-10-8-7-9-14(22)2/h13-14H,7-12H2,1-6H3,(H,20,24)/t13-,14-/m0/s1
InChIKeyMWRVALKELRFNDK-KBPBESRZSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide?
The IUPAC name of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide (CID 92564941) is (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide?
The canonical SMILES for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide is Cc1nc(C)n(C[C@H](C)C(=O)NC(C)(C)CN2CCCC[C@@H]2C)n1.
What is the InChIKey of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide?
The InChIKey is MWRVALKELRFNDK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H33N5O/c1-13(11-23-16(4)19-15(3)21-23)17(24)20-18(5,6)12-22-10-8-7-9-14(22)2/h13-14H,7-12H2,1-6H3,(H,20,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide?
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide has a molecular weight of 335.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[2-methyl-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 92564941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).