(E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

C19H21N7OS2 — CID 132766736

IUPAC(E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(Nc2nncs2)cc(C2CCCN(C(=O)/C=C/c3csc(C)n3)C2)n1
InChIInChI=1S/C19H21N7OS2/c1-12-21-16(8-17(22-12)24-19-25-20-11-29-19)14-4-3-7-26(9-14)18(27)6-5-15-10-28-13(2)23-15/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3,(H,21,22,24,25)/b6-5+
InChIKeyHCSFTMSOGGZUCC-AATRIKPKSA-N
MW427.56 g/mol
LogP3.56
Rot. Bonds5

About (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 132766736) has the molecular formula C19H21N7OS2 and a molecular weight of 427.56 g/mol. Its IUPAC name is (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID132766736
Molecular FormulaC19H21N7OS2
Molecular Weight427.56 g/mol
Exact Mass427.12
IUPAC Name(E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(Nc2nncs2)cc(C2CCCN(C(=O)/C=C/c3csc(C)n3)C2)n1
InChIInChI=1S/C19H21N7OS2/c1-12-21-16(8-17(22-12)24-19-25-20-11-29-19)14-4-3-7-26(9-14)18(27)6-5-15-10-28-13(2)23-15/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3,(H,21,22,24,25)/b6-5+
InChIKeyHCSFTMSOGGZUCC-AATRIKPKSA-N
XLogP3.56
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 132766736) is (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1nc(Nc2nncs2)cc(C2CCCN(C(=O)/C=C/c3csc(C)n3)C2)n1.
What is the InChIKey of (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is HCSFTMSOGGZUCC-AATRIKPKSA-N. The full InChI is InChI=1S/C19H21N7OS2/c1-12-21-16(8-17(22-12)24-19-25-20-11-29-19)14-4-3-7-26(9-14)18(27)6-5-15-10-28-13(2)23-15/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3,(H,21,22,24,25)/b6-5+.
What are the key properties of (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 427.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 132766736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).