N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C25H28N6O2S — CID 156600731

IUPACN-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESN[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cc(-c4ccccc4)ccn3)C3CCNC(S1)C23
InChIInChI=1S/C25H28N6O2S/c26-16-7-4-8-17(16)29-23(32)22-21-20-18(10-12-28-24(20)34-22)31(25(33)30-21)19-13-15(9-11-27-19)14-5-2-1-3-6-14/h1-3,5-6,9,11,13,16-18,20,24,28H,4,7-8,10,12,26H2,(H,29,32)(H,30,33)/t16-,17+,18?,20?,24?/m0/s1
InChIKeyGAYXOSGBOMRMGE-UIRFXXPVSA-N
MW476.61 g/mol
LogP2.54
Rot. Bonds4

About N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600731) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID156600731
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESN[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cc(-c4ccccc4)ccn3)C3CCNC(S1)C23
InChIInChI=1S/C25H28N6O2S/c26-16-7-4-8-17(16)29-23(32)22-21-20-18(10-12-28-24(20)34-22)31(25(33)30-21)19-13-15(9-11-27-19)14-5-2-1-3-6-14/h1-3,5-6,9,11,13,16-18,20,24,28H,4,7-8,10,12,26H2,(H,29,32)(H,30,33)/t16-,17+,18?,20?,24?/m0/s1
InChIKeyGAYXOSGBOMRMGE-UIRFXXPVSA-N
XLogP2.54
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600731) is N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3cc(-c4ccccc4)ccn3)C3CCNC(S1)C23.
What is the InChIKey of N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is GAYXOSGBOMRMGE-UIRFXXPVSA-N. The full InChI is InChI=1S/C25H28N6O2S/c26-16-7-4-8-17(16)29-23(32)22-21-20-18(10-12-28-24(20)34-22)31(25(33)30-21)19-13-15(9-11-27-19)14-5-2-1-3-6-14/h1-3,5-6,9,11,13,16-18,20,24,28H,4,7-8,10,12,26H2,(H,29,32)(H,30,33)/t16-,17+,18?,20?,24?/m0/s1.
What are the key properties of N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(4-phenyl-2-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).