5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen

C25H31N3O4 — CID 144760307

IUPAC5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen
SMILESCCC(=O)N[C@H]1CCC(N(C)C(=O)C2=CCC(OC)=C(c3nc4ccccc4o3)C=C2)C1.[H][H]
InChIInChI=1S/C25H29N3O4.H2/c1-4-23(29)26-17-11-12-18(15-17)28(2)25(30)16-9-13-19(21(31-3)14-10-16)24-27-20-7-5-6-8-22(20)32-24;/h5-10,13,17-18H,4,11-12,14-15H2,1-3H3,(H,26,29);1H/t17-,18?;/m0./s1
InChIKeyCQNSXWWILCRPGO-OQICONIUSA-N
MW437.54 g/mol
LogP4.22
Rot. Bonds6

About 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen

5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen (PubChem CID 144760307) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen
PubChem CID144760307
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen
SMILESCCC(=O)N[C@H]1CCC(N(C)C(=O)C2=CCC(OC)=C(c3nc4ccccc4o3)C=C2)C1.[H][H]
InChIInChI=1S/C25H29N3O4.H2/c1-4-23(29)26-17-11-12-18(15-17)28(2)25(30)16-9-13-19(21(31-3)14-10-16)24-27-20-7-5-6-8-22(20)32-24;/h5-10,13,17-18H,4,11-12,14-15H2,1-3H3,(H,26,29);1H/t17-,18?;/m0./s1
InChIKeyCQNSXWWILCRPGO-OQICONIUSA-N
XLogP4.22
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen with MolForge

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Related Compounds

cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(2-methoxyacetyl)amino]-N-methylcyclopentane-1-carboxamide
CID 56675411
4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide
CID 75203997
4-(1,3-benzoxazol-2-yl)-N-[(1R,3R)-3-(ethylcarbamoyl)cyclopentyl]-N-methylbenzamide
CID 75202997
N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide
CID 144760209
4-(1,3-benzoxazol-2-yl)-N-methyl-N-[(1R)-3-(propan-2-ylcarbamoyl)cyclopentyl]benzamide
CID 122576366
4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[1-(dimethylamino)propan-2-ylcarbamoyl]cyclopentyl]-N-methylbenzamide
CID 75204237
4-(1,3-benzoxazol-2-yl)-N-[3-(dimethylcarbamoyl)cyclopentyl]-N-methylbenzamide
CID 123990017
4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide
CID 123989616
2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-N-cyclopropylacetamide
CID 8910060
4-(1,3-benzoxazol-2-yl)-3-methoxy-N-methyl-N-[3-(5-methyl-1,3-oxazol-2-yl)cyclopentyl]benzamide
CID 123984988
4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide
CID 90156726
N-methyl-5-(1-methylindol-5-yl)-N-[3-(propanoylamino)cyclopentyl]pyridine-2-carboxamide
CID 123697320

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen (CID 144760307) is 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen is CCC(=O)N[C@H]1CCC(N(C)C(=O)C2=CCC(OC)=C(c3nc4ccccc4o3)C=C2)C1.[H][H].
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen?
The InChIKey is CQNSXWWILCRPGO-OQICONIUSA-N. The full InChI is InChI=1S/C25H29N3O4.H2/c1-4-23(29)26-17-11-12-18(15-17)28(2)25(30)16-9-13-19(21(31-3)14-10-16)24-27-20-7-5-6-8-22(20)32-24;/h5-10,13,17-18H,4,11-12,14-15H2,1-3H3,(H,26,29);1H/t17-,18?;/m0./s1.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen?
5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen has a molecular weight of 437.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-4-methoxy-N-methyl-N-[(3S)-3-(propanoylamino)cyclopentyl]cyclohepta-1,4,6-triene-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 144760307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).