3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide

C16H28N6O2 — CID 120642636

IUPAC3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide
SMILESCC(C)CC(=O)NCCC(=O)Nc1nc(C2CCNCC2)nn1C
InChIInChI=1S/C16H28N6O2/c1-11(2)10-14(24)18-9-6-13(23)19-16-20-15(21-22(16)3)12-4-7-17-8-5-12/h11-12,17H,4-10H2,1-3H3,(H,18,24)(H,19,20,21,23)
InChIKeyMQDZGZHNKCIQSY-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.77
Rot. Bonds7

About 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide

3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide (PubChem CID 120642636) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide
PubChem CID120642636
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide
SMILESCC(C)CC(=O)NCCC(=O)Nc1nc(C2CCNCC2)nn1C
InChIInChI=1S/C16H28N6O2/c1-11(2)10-14(24)18-9-6-13(23)19-16-20-15(21-22(16)3)12-4-7-17-8-5-12/h11-12,17H,4-10H2,1-3H3,(H,18,24)(H,19,20,21,23)
InChIKeyMQDZGZHNKCIQSY-UHFFFAOYSA-N
XLogP0.77
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide?
The IUPAC name of 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide (CID 120642636) is 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide is CC(C)CC(=O)NCCC(=O)Nc1nc(C2CCNCC2)nn1C.
What is the InChIKey of 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide?
The InChIKey is MQDZGZHNKCIQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-11(2)10-14(24)18-9-6-13(23)19-16-20-15(21-22(16)3)12-4-7-17-8-5-12/h11-12,17H,4-10H2,1-3H3,(H,18,24)(H,19,20,21,23).
What are the key properties of 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide?
3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide has a molecular weight of 336.44 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-3-oxopropyl]butanamide is sourced from PubChem (CID 120642636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).