N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide

C28H23F2N5O4S2 — CID 177235391

IUPACN-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(C#CCN2CCS(=O)(=O)CC2)c#cc1C(=O)Nc1nnc(C#CC2CC2)s1
InChIInChI=1S/C28H23F2N5O4S2/c1-39-24-17-31-23(26(29)30)16-22(24)21-15-19(3-2-10-35-11-13-41(37,38)14-12-35)6-8-20(21)27(36)32-28-34-33-25(40-28)9-7-18-4-5-18/h15-18,26H,4-5,10-14H2,1H3,(H,32,34,36)
InChIKeyYNZKUCBYWQDIAX-UHFFFAOYSA-N
MW595.65 g/mol
LogP3.24
Rot. Bonds6

About N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide (PubChem CID 177235391) has the molecular formula C28H23F2N5O4S2 and a molecular weight of 595.65 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide
PubChem CID177235391
Molecular FormulaC28H23F2N5O4S2
Molecular Weight595.65 g/mol
Exact Mass595.12
IUPAC NameN-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(C#CCN2CCS(=O)(=O)CC2)c#cc1C(=O)Nc1nnc(C#CC2CC2)s1
InChIInChI=1S/C28H23F2N5O4S2/c1-39-24-17-31-23(26(29)30)16-22(24)21-15-19(3-2-10-35-11-13-41(37,38)14-12-35)6-8-20(21)27(36)32-28-34-33-25(40-28)9-7-18-4-5-18/h15-18,26H,4-5,10-14H2,1H3,(H,32,34,36)
InChIKeyYNZKUCBYWQDIAX-UHFFFAOYSA-N
XLogP3.24
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide?
The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide (CID 177235391) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide.
What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide?
The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C#CCN2CCS(=O)(=O)CC2)c#cc1C(=O)Nc1nnc(C#CC2CC2)s1.
What is the InChIKey of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide?
The InChIKey is YNZKUCBYWQDIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O4S2/c1-39-24-17-31-23(26(29)30)16-22(24)21-15-19(3-2-10-35-11-13-41(37,38)14-12-35)6-8-20(21)27(36)32-28-34-33-25(40-28)9-7-18-4-5-18/h15-18,26H,4-5,10-14H2,1H3,(H,32,34,36).
What are the key properties of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide?
N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide has a molecular weight of 595.65 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]cyclohexa-1,3-dien-5-yne-1-carboxamide is sourced from PubChem (CID 177235391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).