N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide

C17H19FN4O2S — CID 154875315

IUPACN-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESC=CC(=O)NCc1ccc(CNC(=O)c2snnc2C(C)C)c(F)c1
InChIInChI=1S/C17H19FN4O2S/c1-4-14(23)19-8-11-5-6-12(13(18)7-11)9-20-17(24)16-15(10(2)3)21-22-25-16/h4-7,10H,1,8-9H2,2-3H3,(H,19,23)(H,20,24)
InChIKeyRRPQURMPYHFAHL-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.53
Rot. Bonds7

About N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 154875315) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID154875315
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC NameN-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESC=CC(=O)NCc1ccc(CNC(=O)c2snnc2C(C)C)c(F)c1
InChIInChI=1S/C17H19FN4O2S/c1-4-14(23)19-8-11-5-6-12(13(18)7-11)9-20-17(24)16-15(10(2)3)21-22-25-16/h4-7,10H,1,8-9H2,2-3H3,(H,19,23)(H,20,24)
InChIKeyRRPQURMPYHFAHL-UHFFFAOYSA-N
XLogP2.53
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 154875315) is N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide is C=CC(=O)NCc1ccc(CNC(=O)c2snnc2C(C)C)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is RRPQURMPYHFAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-4-14(23)19-8-11-5-6-12(13(18)7-11)9-20-17(24)16-15(10(2)3)21-22-25-16/h4-7,10H,1,8-9H2,2-3H3,(H,19,23)(H,20,24).
What are the key properties of N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 154875315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).