2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide

C28H39N5O3 — CID 143625848

IUPAC2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide
SMILESCC1C2CCCC1C(NC(=O)c1cccc3oc(N4[C@@H](C)CN(C(=O)N5CCCC5)C[C@@H]4C)nc13)C2
InChIInChI=1S/C28H39N5O3/c1-17-15-32(28(35)31-12-4-5-13-31)16-18(2)33(17)27-30-25-22(10-7-11-24(25)36-27)26(34)29-23-14-20-8-6-9-21(23)19(20)3/h7,10-11,17-21,23H,4-6,8-9,12-16H2,1-3H3,(H,29,34)/t17-,18-,19?,20?,21?,23?/m0/s1
InChIKeyBFQNNQFGBBALJO-IJAGRWBESA-N
MW493.65 g/mol
LogP4.50
Rot. Bonds3

About 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide

2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide (PubChem CID 143625848) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide
PubChem CID143625848
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide
SMILESCC1C2CCCC1C(NC(=O)c1cccc3oc(N4[C@@H](C)CN(C(=O)N5CCCC5)C[C@@H]4C)nc13)C2
InChIInChI=1S/C28H39N5O3/c1-17-15-32(28(35)31-12-4-5-13-31)16-18(2)33(17)27-30-25-22(10-7-11-24(25)36-27)26(34)29-23-14-20-8-6-9-21(23)19(20)3/h7,10-11,17-21,23H,4-6,8-9,12-16H2,1-3H3,(H,29,34)/t17-,18-,19?,20?,21?,23?/m0/s1
InChIKeyBFQNNQFGBBALJO-IJAGRWBESA-N
XLogP4.50
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide with MolForge

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Related Compounds

methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 68864728
2-(ethylamino)-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide
CID 143625899
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dimethylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66891656
2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 76663259
2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 58085802
N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874210
2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide
CID 143625801
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-piperidin-1-yl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873979
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 24851722
2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66873266
2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide
CID 58085775
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
CID 66874655

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide (CID 143625848) is 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide is CC1C2CCCC1C(NC(=O)c1cccc3oc(N4[C@@H](C)CN(C(=O)N5CCCC5)C[C@@H]4C)nc13)C2.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is BFQNNQFGBBALJO-IJAGRWBESA-N. The full InChI is InChI=1S/C28H39N5O3/c1-17-15-32(28(35)31-12-4-5-13-31)16-18(2)33(17)27-30-25-22(10-7-11-24(25)36-27)26(34)29-23-14-20-8-6-9-21(23)19(20)3/h7,10-11,17-21,23H,4-6,8-9,12-16H2,1-3H3,(H,29,34)/t17-,18-,19?,20?,21?,23?/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide?
2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-dimethyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-N-(8-methyl-6-bicyclo[3.2.1]octanyl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 143625848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).