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

C24H25N5O3S2 — CID 134517605

IUPAC1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C24H25N5O3S2/c1-4-21(30)28-9-11-29(12-10-28)23(31)17-14-19(16(2)13-18(17)32-3)33-22-15-26-24(34-22)27-20-7-5-6-8-25-20/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,26,27)
InChIKeyOTCHPBVDCWVABU-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.22
Rot. Bonds7

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

1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134517605) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134517605
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Name1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C24H25N5O3S2/c1-4-21(30)28-9-11-29(12-10-28)23(31)17-14-19(16(2)13-18(17)32-3)33-22-15-26-24(34-22)27-20-7-5-6-8-25-20/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,26,27)
InChIKeyOTCHPBVDCWVABU-UHFFFAOYSA-N
XLogP4.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.22
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-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 134517605) is 1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c(C)cc2OC)CC1.
What is the InChIKey of 1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OTCHPBVDCWVABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-4-21(30)28-9-11-29(12-10-28)23(31)17-14-19(16(2)13-18(17)32-3)33-22-15-26-24(34-22)27-20-7-5-6-8-25-20/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,26,27).
What are the key properties of 1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 495.63 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134517605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).