N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H31N5O5S — CID 146638448

IUPACN-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C28H31N5O5S/c1-2-22(34)30-19-4-3-5-20(19)31-26(35)25-24-23-21(10-13-29-27(23)39-25)33(28(36)32-24)16-6-8-17(9-7-16)38-18-11-14-37-15-12-18/h2,6-10,13,18-20,22,30,34H,1,3-5,11-12,14-15H2,(H,31,35)(H,32,36)/t19-,20+,22?/m0/s1
InChIKeyQEGNHJYNQVDSDX-RJKSWSIASA-N
MW549.65 g/mol
LogP4.28
Rot. Bonds8

About N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 146638448) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID146638448
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC NameN-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C28H31N5O5S/c1-2-22(34)30-19-4-3-5-20(19)31-26(35)25-24-23-21(10-13-29-27(23)39-25)33(28(36)32-24)16-6-8-17(9-7-16)38-18-11-14-37-15-12-18/h2,6-10,13,18-20,22,30,34H,1,3-5,11-12,14-15H2,(H,31,35)(H,32,36)/t19-,20+,22?/m0/s1
InChIKeyQEGNHJYNQVDSDX-RJKSWSIASA-N
XLogP4.28
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 146638448) is N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is QEGNHJYNQVDSDX-RJKSWSIASA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-2-22(34)30-19-4-3-5-20(19)31-26(35)25-24-23-21(10-13-29-27(23)39-25)33(28(36)32-24)16-6-8-17(9-7-16)38-18-11-14-37-15-12-18/h2,6-10,13,18-20,22,30,34H,1,3-5,11-12,14-15H2,(H,31,35)(H,32,36)/t19-,20+,22?/m0/s1.
What are the key properties of N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(1-hydroxyprop-2-enylamino)cyclopentyl]-7-[4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 146638448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).