6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide

C21H29N3O3S — CID 7220077

IUPAC6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCCCC(=O)Nc1c(C(=O)N[C@H](C)CC)sc2nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C21H29N3O3S/c1-6-8-16(25)24-17-14-9-13-11-27-21(4,5)10-15(13)23-20(14)28-18(17)19(26)22-12(3)7-2/h9,12H,6-8,10-11H2,1-5H3,(H,22,26)(H,24,25)/t12-/m1/s1
InChIKeyLXINMFCHCOQRCB-GFCCVEGCSA-N
MW403.55 g/mol
LogP4.41
Rot. Bonds6

About 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide

6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 7220077) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID7220077
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCCCC(=O)Nc1c(C(=O)N[C@H](C)CC)sc2nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C21H29N3O3S/c1-6-8-16(25)24-17-14-9-13-11-27-21(4,5)10-15(13)23-20(14)28-18(17)19(26)22-12(3)7-2/h9,12H,6-8,10-11H2,1-5H3,(H,22,26)(H,24,25)/t12-/m1/s1
InChIKeyLXINMFCHCOQRCB-GFCCVEGCSA-N
XLogP4.41
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide with MolForge

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Related Compounds

6-(butanoylamino)-N-[(2S)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 7220076
6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 4240456
5,5,13-trimethyl-N,N-dipropyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 3142715
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone
CID 1390988
2-amino-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid
CID 753726
3-amino-N-[(2S)-butan-2-yl]-6-methylthieno[2,3-b]quinoline-2-carboxamide
CID 856673
4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine
CID 156739206
13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
CID 15467469
3-amino-6-ethyl-N-propan-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 3154866
13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 4714032
5-amino-N-(4-methylhexan-2-yl)thieno[2,3-c]pyridazine-6-carboxamide
CID 80519146
N-[5-(butan-2-ylamino)-2-pyridinyl]butanamide
CID 113024217

Frequently Asked Questions

What is the IUPAC name of 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide (CID 7220077) is 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide is CCCC(=O)Nc1c(C(=O)N[C@H](C)CC)sc2nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is LXINMFCHCOQRCB-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-6-8-16(25)24-17-14-9-13-11-27-21(4,5)10-15(13)23-20(14)28-18(17)19(26)22-12(3)7-2/h9,12H,6-8,10-11H2,1-5H3,(H,22,26)(H,24,25)/t12-/m1/s1.
What are the key properties of 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide?
6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 7220077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).