1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea

C29H33N9O3S — CID 121299331

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea
SMILESCN(CCN1C[C@@H]2C[C@H]1CO2)c1ncc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C29H33N9O3S/c1-29(2,3)23-12-24(35-41-23)33-27(39)31-18-7-5-17(6-8-18)21-15-38-22-13-30-26(34-25(22)42-28(38)32-21)36(4)9-10-37-14-20-11-19(37)16-40-20/h5-8,12-13,15,19-20H,9-11,14,16H2,1-4H3,(H2,31,33,35,39)/t19-,20-/m0/s1
InChIKeyCKFCZTITHLQYDH-PMACEKPBSA-N
MW587.71 g/mol
LogP4.84
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea (PubChem CID 121299331) has the molecular formula C29H33N9O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea
PubChem CID121299331
Molecular FormulaC29H33N9O3S
Molecular Weight587.71 g/mol
Exact Mass587.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea
SMILESCN(CCN1C[C@@H]2C[C@H]1CO2)c1ncc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C29H33N9O3S/c1-29(2,3)23-12-24(35-41-23)33-27(39)31-18-7-5-17(6-8-18)21-15-38-22-13-30-26(34-25(22)42-28(38)32-21)36(4)9-10-37-14-20-11-19(37)16-40-20/h5-8,12-13,15,19-20H,9-11,14,16H2,1-4H3,(H2,31,33,35,39)/t19-,20-/m0/s1
InChIKeyCKFCZTITHLQYDH-PMACEKPBSA-N
XLogP4.84
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea (CID 121299331) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea is CN(CCN1C[C@@H]2C[C@H]1CO2)c1ncc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea?
The InChIKey is CKFCZTITHLQYDH-PMACEKPBSA-N. The full InChI is InChI=1S/C29H33N9O3S/c1-29(2,3)23-12-24(35-41-23)33-27(39)31-18-7-5-17(6-8-18)21-15-38-22-13-30-26(34-25(22)42-28(38)32-21)36(4)9-10-37-14-20-11-19(37)16-40-20/h5-8,12-13,15,19-20H,9-11,14,16H2,1-4H3,(H2,31,33,35,39)/t19-,20-/m0/s1.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea has a molecular weight of 587.71 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[methyl-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]amino]-7-thia-2,5,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-4-yl]phenyl]urea is sourced from PubChem (CID 121299331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).