1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one

C26H27N5O3S2 — CID 134517657

IUPAC1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(C1)CN(C(=O)c1cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc1OC)C2
InChIInChI=1S/C26H27N5O3S2/c1-4-22(32)30-10-8-26(14-30)15-31(16-26)24(33)18-12-20(17(2)11-19(18)34-3)35-23-13-28-25(36-23)29-21-7-5-6-9-27-21/h4-7,9,11-13H,1,8,10,14-16H2,2-3H3,(H,27,28,29)
InChIKeyDVUFKKLBCJNPAP-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.61
Rot. Bonds7

About 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one

1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one (PubChem CID 134517657) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one
PubChem CID134517657
Molecular FormulaC26H27N5O3S2
Molecular Weight521.67 g/mol
Exact Mass521.16
IUPAC Name1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(C1)CN(C(=O)c1cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc1OC)C2
InChIInChI=1S/C26H27N5O3S2/c1-4-22(32)30-10-8-26(14-30)15-31(16-26)24(33)18-12-20(17(2)11-19(18)34-3)35-23-13-28-25(36-23)29-21-7-5-6-9-27-21/h4-7,9,11-13H,1,8,10,14-16H2,2-3H3,(H,27,28,29)
InChIKeyDVUFKKLBCJNPAP-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
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-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one (CID 134517657) is 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(C1)CN(C(=O)c1cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc1OC)C2.
What is the InChIKey of 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one?
The InChIKey is DVUFKKLBCJNPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-4-22(32)30-10-8-26(14-30)15-31(16-26)24(33)18-12-20(17(2)11-19(18)34-3)35-23-13-28-25(36-23)29-21-7-5-6-9-27-21/h4-7,9,11-13H,1,8,10,14-16H2,2-3H3,(H,27,28,29).
What are the key properties of 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one?
1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one has a molecular weight of 521.67 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 134517657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).