N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C21H22ClFN4O2S — CID 155883507

IUPACN-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC#Cc1ncc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)s1
InChIInChI=1S/C21H22ClFN4O2S/c1-4-5-17-24-10-15(30-17)14-8-16(28)27-20(26-14)18-13(22)7-6-12(19(18)23)9-25-21(29)11(2)3/h6-7,10-11,14,20,26H,8-9H2,1-3H3,(H,25,29)(H,27,28)
InChIKeySBYDJHLQSHYNAP-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.43
Rot. Bonds5

About N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883507) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883507
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC#Cc1ncc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)s1
InChIInChI=1S/C21H22ClFN4O2S/c1-4-5-17-24-10-15(30-17)14-8-16(28)27-20(26-14)18-13(22)7-6-12(19(18)23)9-25-21(29)11(2)3/h6-7,10-11,14,20,26H,8-9H2,1-3H3,(H,25,29)(H,27,28)
InChIKeySBYDJHLQSHYNAP-UHFFFAOYSA-N
XLogP3.43
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

US10710967, Example 43
CID 155883267
US10710967, Example 302
CID 155883517
US10710967, Example 233
CID 155903281
US10710967, Example 239
CID 155883455
US10710967, Example 293
CID 155883508
US10710967, Example 52
CID 155883276
US20240246932, Example 62B
CID 166110791
US20240246932, Example 62A
CID 166110818
2-chloro-5-[(Z)-1,2-diaminoethenyl]-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 134404966
N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223852
N-[[4-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 137301970
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea
CID 165119602

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883507) is N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC#Cc1ncc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)s1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is SBYDJHLQSHYNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-4-5-17-24-10-15(30-17)14-8-16(28)27-20(26-14)18-13(22)7-6-12(19(18)23)9-25-21(29)11(2)3/h6-7,10-11,14,20,26H,8-9H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 448.95 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).