formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide

C21H29N5O5 — CID 172896885

IUPACformic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
SMILESCc1cccnc1C(=O)N[C@H](C)c1nc(C(=O)N2CCCN(C)CC2)c(C)o1.O=CO
InChIInChI=1S/C20H27N5O3.CH2O2/c1-13-7-5-8-21-16(13)18(26)22-14(2)19-23-17(15(3)28-19)20(27)25-10-6-9-24(4)11-12-25;2-1-3/h5,7-8,14H,6,9-12H2,1-4H3,(H,22,26);1H,(H,2,3)/t14-;/m1./s1
InChIKeyCBUQGIQMZYXFQJ-PFEQFJNWSA-N
MW431.49 g/mol
LogP1.66
Rot. Bonds4

About formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide

formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide (PubChem CID 172896885) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Nameformic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
PubChem CID172896885
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nameformic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
SMILESCc1cccnc1C(=O)N[C@H](C)c1nc(C(=O)N2CCCN(C)CC2)c(C)o1.O=CO
InChIInChI=1S/C20H27N5O3.CH2O2/c1-13-7-5-8-21-16(13)18(26)22-14(2)19-23-17(15(3)28-19)20(27)25-10-6-9-24(4)11-12-25;2-1-3/h5,7-8,14H,6,9-12H2,1-4H3,(H,22,26);1H,(H,2,3)/t14-;/m1./s1
InChIKeyCBUQGIQMZYXFQJ-PFEQFJNWSA-N
XLogP1.66
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
CID 171910907
N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 171909493
N-(1-aminoethyl)-3-methylpyridine-2-carboxamide
CID 173067121
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CID 62341368
(2-hydrazinyl-3-pyridinyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 62234639
4-methyl-2-[1-[(3-methylpyridine-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537651
N-(4-aminobutan-2-yl)-3-methylpyridine-2-carboxamide
CID 62340960
3-methyl-N-[1-(5-methyl-2-pyridinyl)ethyl]pyridine-2-carboxamide
CID 91771821
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
[2-(ethylamino)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 62187064
(2R)-3-methyl-2-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 79011144
N-(4-hydroxybutan-2-yl)-3-methylpyridine-2-carboxamide
CID 115283439

Frequently Asked Questions

What is the IUPAC name of formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide (CID 172896885) is formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide is Cc1cccnc1C(=O)N[C@H](C)c1nc(C(=O)N2CCCN(C)CC2)c(C)o1.O=CO.
What is the InChIKey of formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is CBUQGIQMZYXFQJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H27N5O3.CH2O2/c1-13-7-5-8-21-16(13)18(26)22-14(2)19-23-17(15(3)28-19)20(27)25-10-6-9-24(4)11-12-25;2-1-3/h5,7-8,14H,6,9-12H2,1-4H3,(H,22,26);1H,(H,2,3)/t14-;/m1./s1.
What are the key properties of formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide?
formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 172896885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).