(2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide

C17H22N6O4 — CID 11912338

IUPAC(2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cncnc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O
InChIInChI=1S/C17H22N6O4/c1-11(24)23-6-5-22(17(27)12-7-18-10-19-8-12)9-14(23)16(26)21-13-3-2-4-20-15(13)25/h7-8,10,13-14H,2-6,9H2,1H3,(H,20,25)(H,21,26)/t13-,14-/m0/s1
InChIKeyMFWMBVZEMQWOGX-KBPBESRZSA-N
MW374.40 g/mol
LogP-1.46
Rot. Bonds3

About (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide

(2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide (PubChem CID 11912338) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide
PubChem CID11912338
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name(2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cncnc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O
InChIInChI=1S/C17H22N6O4/c1-11(24)23-6-5-22(17(27)12-7-18-10-19-8-12)9-14(23)16(26)21-13-3-2-4-20-15(13)25/h7-8,10,13-14H,2-6,9H2,1H3,(H,20,25)(H,21,26)/t13-,14-/m0/s1
InChIKeyMFWMBVZEMQWOGX-KBPBESRZSA-N
XLogP-1.46
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 11912359
(2R)-4-(2-methoxyacetyl)-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyrimidine-5-carbonyl)piperazine-2-carboxamide
CID 163158475
(2R)-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyrimidine-5-carbonyl)-4-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 162814732
(2R)-4-benzoyl-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 162802444
1-benzoyl-N-(2-oxopiperidin-3-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 73139587
(2R)-1-(cyclohexanecarbonyl)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 7674390
1-acetyl-N-(2-oxopiperidin-3-yl)-4-(1,3-thiazolidine-4-carbonyl)piperazine-2-carboxamide
CID 73148897
4-(1-methylpyrrole-2-carbonyl)-N-(2-oxopiperidin-3-yl)-1-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 78524153
(2S)-1-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 163118923
4-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)-1-(pyrazine-2-carbonyl)piperazine-2-carboxamide
CID 78520017
4-acetyl-1-(2-methoxyacetyl)-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
CID 78524418
(3S)-4-benzoyl-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-ylpiperazine-1,3-dicarboxamide
CID 7682191

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide (CID 11912338) is (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide is CC(=O)N1CCN(C(=O)c2cncnc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O.
What is the InChIKey of (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide?
The InChIKey is MFWMBVZEMQWOGX-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N6O4/c1-11(24)23-6-5-22(17(27)12-7-18-10-19-8-12)9-14(23)16(26)21-13-3-2-4-20-15(13)25/h7-8,10,13-14H,2-6,9H2,1H3,(H,20,25)(H,21,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide?
(2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide has a molecular weight of 374.40 g/mol, XLogP of -1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 11912338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).