N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

C26H35N5O2S — CID 94069547

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCCCCn1c(=O)c2sccc2n2c(CCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)nnc12
InChIInChI=1S/C26H35N5O2S/c1-3-4-8-30-24(33)23-20(7-9-34-23)31-21(28-29-25(30)31)5-6-22(32)27-16(2)26-13-17-10-18(14-26)12-19(11-17)15-26/h7,9,16-19H,3-6,8,10-15H2,1-2H3,(H,27,32)/t16-,17?,18?,19?,26?/m0/s1
InChIKeyXIRGJLUXRSSSQO-BTVKBFDZSA-N
MW481.67 g/mol
LogP4.56
Rot. Bonds8

About N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (PubChem CID 94069547) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
PubChem CID94069547
Molecular FormulaC26H35N5O2S
Molecular Weight481.67 g/mol
Exact Mass481.25
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCCCCn1c(=O)c2sccc2n2c(CCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)nnc12
InChIInChI=1S/C26H35N5O2S/c1-3-4-8-30-24(33)23-20(7-9-34-23)31-21(28-29-25(30)31)5-6-22(32)27-16(2)26-13-17-10-18(14-26)12-19(11-17)15-26/h7,9,16-19H,3-6,8,10-15H2,1-2H3,(H,27,32)/t16-,17?,18?,19?,26?/m0/s1
InChIKeyXIRGJLUXRSSSQO-BTVKBFDZSA-N
XLogP4.56
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (CID 94069547) is N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is CCCCn1c(=O)c2sccc2n2c(CCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)nnc12.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The InChIKey is XIRGJLUXRSSSQO-BTVKBFDZSA-N. The full InChI is InChI=1S/C26H35N5O2S/c1-3-4-8-30-24(33)23-20(7-9-34-23)31-21(28-29-25(30)31)5-6-22(32)27-16(2)26-13-17-10-18(14-26)12-19(11-17)15-26/h7,9,16-19H,3-6,8,10-15H2,1-2H3,(H,27,32)/t16-,17?,18?,19?,26?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide has a molecular weight of 481.67 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is sourced from PubChem (CID 94069547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).