1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C26H27N5O3S2 — CID 134517658

IUPAC1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CN(C(=O)c1cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc1OC)C2
InChIInChI=1S/C26H27N5O3S2/c1-4-23(32)31-17-8-9-18(31)15-30(14-17)25(33)19-12-21(16(2)11-20(19)34-3)35-24-13-28-26(36-24)29-22-7-5-6-10-27-22/h4-7,10-13,17-18H,1,8-9,14-15H2,2-3H3,(H,27,28,29)/t17-,18+
InChIKeyFTYPZWAVVCFACX-HDICACEKSA-N
MW521.67 g/mol
LogP4.75
Rot. Bonds7

About 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 134517658) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID134517658
Molecular FormulaC26H27N5O3S2
Molecular Weight521.67 g/mol
Exact Mass521.16
IUPAC Name1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CN(C(=O)c1cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc1OC)C2
InChIInChI=1S/C26H27N5O3S2/c1-4-23(32)31-17-8-9-18(31)15-30(14-17)25(33)19-12-21(16(2)11-20(19)34-3)35-24-13-28-26(36-24)29-22-7-5-6-10-27-22/h4-7,10-13,17-18H,1,8-9,14-15H2,2-3H3,(H,27,28,29)/t17-,18+
InChIKeyFTYPZWAVVCFACX-HDICACEKSA-N
XLogP4.75
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 134517658) is 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CN(C(=O)c1cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc1OC)C2.
What is the InChIKey of 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is FTYPZWAVVCFACX-HDICACEKSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-4-23(32)31-17-8-9-18(31)15-30(14-17)25(33)19-12-21(16(2)11-20(19)34-3)35-24-13-28-26(36-24)29-22-7-5-6-10-27-22/h4-7,10-13,17-18H,1,8-9,14-15H2,2-3H3,(H,27,28,29)/t17-,18+.
What are the key properties of 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 521.67 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 134517658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).